Acta Crystallographica Section A
Acta Crystallographica
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FOUNDATIONS
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Volume 52| Part a1

ISSN: 2053-2733

August 1996 issue

Abstracts of the XVII IUCr Congress

Seattle, USA, 8-17 August 1996

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abstracts

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Multiwavelength anomalous diffraction (MAD) in macromolecular structure determination

W. A. Hendrickson

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Novel crystal physics under pressure

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Preferences and exceptions in organic crystal packing modes

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Reliability of protein structure determination

T. A. Jones and G. J. Kleywegt

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Structures of surfaces studied by X-ray diffraction

R. Feidenhans'l

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Designer crystals: intermolecular interactions, network structures and supramolecular synthons

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Lessons from the high-resolution crystallography of protein–DNA complexes

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Crystallography of earth and planetary interiors

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New opportunities in X-ray crystallography at third-generation synchrotron sources

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The structure of bovine mitochondrial F1-ATPase – an example of rotational catalysis?

A. G. W. Leslie, J. P. Abrahams, M. van Raaij, R. Lutter and J. E. Walker

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Modern powder diffraction in materials science

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Applied physics of quasicrystals and applications

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Crystallization and crystal structure of beef heart cytochrome c oxidase

S. Yoshikawa, K. Shinzawa-Itoh, R. Nakashima, R. Yaono, T. Tsukihara, H. Aoyama, E. Yamashita, T. Tomizaki and H. Yamaguchi

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The role of crystallography for better high T_c superconductors

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The crystal packing of organic small molecules

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The integration of structure-based drug design and combinatorial chemistry for efficient drug discovery

F. Raymond Salemme

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Sensors and actuators: smart crystals

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Helical polyamides and rings: a bridge between nylons and proteins

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Studies on the loading and recognition of antigens on MHC molecules

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Structural chemistry of organic–inorganic mesophases

A. Monnier, C. C. Landry and G. D. Stucky

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Protein structures: their validation fold classification and interactions

J. M. Thornton, E. G. Hutchinson, S. Jones, R. A. Laskowski, M. W. MacArthur, A. Michie and C. M. Orengo

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Direct methods in real and reciprocal space

G. M. Sheldrick

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Neutron diffraction studies of coordination and organometallic compounds

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The SAS maximal principle

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Light, charge, and protein structures

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Direct methods

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The development of slow neutron spectroscopy: 1950–1965

B. N. Brockhouse

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Protein crystallography and computing: recollections of the 50s

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The ideal allosteric enzyme

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Cryocrystallography: smoothing the path to success

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Kinetic studies on cytochrome cd₁ nitrite reductase

P. A. Williams, V. Fülöp, E. F. Garman and J. Hajdu

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Low-temperature techniques in macromolecular crystallography

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Cryocrystallography of viruses

B. R. S. Temple

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High resolution (1.05 Å) structure of Salmonella typhimurium neuraminidase (sialidase)

E. Garman, J. Wouters, E. Vimr, G. Laver and G. M. Sheldrick

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The cooling rate during shock freezing in macromolecular crystallography

T.-Y. Teng and K. Moffat

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A cryo-crystallographic redox study of the structural changes caused by mutation of key amino acids at the FMN binding site of a flavodoxin

M. A. Walsh, A. McCarthy, T. Higgins, P. O'Farrell and S. G. Mayhew

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Low-temperature structure of the thrombin–hirugen complex at 1.7 Å resolution

S. P. Bajaj, I. I. Matthews, J. H. Matthews and A. Tulinsky

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Composition of crystallites resulted from freezing of water solutions of biomolecules at cryogenic temperatures

M. V. Kosevich, V. S. Shelkovsky, O. A. Boryak and I. O. Stepanov

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Cryogenic mounting, archiving and transportation of biological macromolecular crystals

S. Parkin, B. Rupp and H. Hope

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Cryocrystallography of 3-isopropylmalate dehydrogenases at 100 and 150 K

N. Tanaka, C. Nagata, H. Moriyama, T. Oshima, M. Nakasako, M. Yamamoto and T. Ueki

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High-energy X-ray scattering versus neutron diffraction

J. R. Schneider

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Kossel technique by means of synchrotron beam excitation - a new method for material characterization

H.-J. Ullrich, J. Bauch and R. Röder

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Simultaneous micro XRF/XRD analysis of highly inhomogeneous samples

A. Rindby, P. Engström and K. Janssens

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Protein crystallography using capillary-focused X-rays

Z. Barnea, D. X. Balaic, K. A. Nugent, R. F. Garrett, J. N. Varghese and S. W. Wilkins

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A hard X-ray waveguide for submicrometer coherent beam production

S. Lagomarsino, W. Jark, S. Di Fonzo, A. Cedola and C. Riekel

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X-ray phase plate to characterize the polarisation of an helical undulator source at 2.8 keV

C. Malgrange, J. Goulon, C. Giles, C. Neumann, A. Rogalev, E. Moguiline and F. de Bergevin

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A free-electron laser X-ray source: description and science

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A new method for the detection of synchrotron- and electron-excited Kossel reflexes

J. Bauch, H.-J. Ullrich and R. Röder

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Curved image-plates for synchrotron radiation high-resolution powder diffraction and studies of amorphous systems

G. Bushnell-Wye, J. L. Finney, R. O. Piltz, J. K. Walters and J. D. Wickes

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First results from the new Daresbury chemical/materials single-crystal diffraction beamline 9.8

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X-ray capillary optics test and applications on an undulator beamline at ESRF

P. Engström and C. Riekel

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Resonance scattering studies of mixed-valence manganese complexes

V. Kezerashvili, A. Darovsky, T. Weyhermüller and P. Coppens

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Instrumentation for X-ray fibre diffraction under industrial processing conditions

A. Mahendrasingam

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XANES registration by electron-beam position scanning for time-resolved experiment

S. G. Nikitenko, B. P. Tolochko, A. N. Aleshaev, G. N. Kulipanov and S. I. Mishnev

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Vacuum chamber for synchrotron powder diffraction

B. Palosz, S. Gierlotka, S. Stel'makh, S. Doyle and T. Wroblewski

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Laue data refinement of the crystal structure of stanfieldite, data collected at CHESS using undulator radiation with image plates in a cylindrical film cassette

J. J. Pluth, I. M. Steele, A. LeGrande and Z. Ren

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An incident X-ray beam monitor for use with protein crystallography at a synchrotron source

F. J. Rotella and R. W. Alkire

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New high- and low-temperature facilities for powder diffraction at Daresbury Laboratory

C. C. Tang, G. Bushnell-Wye, R. J. Cernik and S. M. Clark

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Kossel technique by means of synchrotron beam excitation – a new method for material characterization

H.-J. Ullrich, J. Bauch and R. Röder

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A sagittal focusing and scanning monochromator for 8–80 keV synchrotron radiation at DORIS III

R. G. van Silfhout and S. van Dijken

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X-ray imaging of polycrystalline and amorphous materials

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The proposal of the diffraction experiment with nanosecond time resolution. The first test experiments with prototype

G. N. Kulipanov, S. I. Mishnev and B. P. Tolochko

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The four-circle diffractometer at ELETTRA

R. Spagna, L. Barba, M. Camalli, A. Cassetta, M. Catricala', C. Marciante, A. Pifferi, M. Colapietro and G. Portalone

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Three-dimensional diffuse X-ray scattering from staphylococcal nuclease

M. E. Wall, S. M. Gruner and S. E. Ealick

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Recent advances in experimental phase determination using three-beam diffraction

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Accurate high-resolution phases from MAD analysis: experiment and comparison of phasing methods

W. I. Weis, K. M. Flaherty, F. Temple Burling and A. T. Brunger

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Xenon and krypton as heavy atoms and anomalous scatterers

M. Schiltz and T. Prangé

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Direct methods phasing of a 450-atom structure

G. Privé and D. Eisenberg

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Synchrotron radiation for high-resolution data collection

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Optimising synchrotron facilities for data collection in protein crystallography

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A protein crystallography station for multiwavelength anomalous dispersion at the SRS

E. M. H. Duke, S. M. McSweeney, S. H. Kinder, S. G. Buffey, M. W. Bailey, R. C. Kehoe, P. W. Atkinson and C. Nave

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Construction of the biocrystallography (MIROAS) beamline at the SPring-8

N. Kamiya, Y. Kawano, T. Uruga, H. Kimura, T. Ishikawa and H. I. Kitamura

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A new synchrotron MAD data acquisition method: simultaneous multi-wavelength anomalous diffraction (SMAD)

P. L. Lee and C. M. Ogata

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X-ray diffuse scattering from a lysozyme crystal analysed with a rigid-body model of displacements

J. Perez, Ph. Faure and J.-P. Benoit

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Detectors and data processing: optimised anomalous scattering, high-resolution and dynamical studies

J. R. Helliwell

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Comparison of imaging-plate and CCD-based X-ray detectors for macromolecules

Y. Amemiya and K. Ito

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Imaging-plate data processing focused on chemical crystallography

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An extremely fast direct photon-counting detector for protein crystallography

N. H. Xuong, P. Datte, E. Beuville, T. Earnest, H. Padmore, J. Millaud and D. Nygrent

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The development of MAD protein crystallography at the ESRF

A. Thompson, V. Biou, L. Claustre, F. Felisaz, A. Thompson, A. Gonzalez, J. Helliwell, J. L. Smith, A. Hammersley and P. Thorander

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A commercial CCD detector for X-ray diffraction fully implemented on a third-generation synchrotron source

J. F. Fait, J. L. Chambers, J. C. Phillips and E. Hovestreydt

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Modular CCD-based detector for crystallography at synchrotron beamlines

A. Stewart, W. Phillips, M. Stanton and D. O'Mara

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Imaging plate ST-V and large IP reader IPR4080

N. Sakabe, N. Watanabe, M. Suzuki, J. Miyahara, K. Sasaki and K. Sakabe

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Imaging plates as an integrating area detector for X-ray scattering and diffraction of polymers

M. Dosiäre and C. Dammer

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Time-resolved protein data collection system with large imaging plate

K. Sakabe, N. Kamiya, N. Watanabe, S. Adachi, K. Sasaki, S. Ikemizu, T. Higashi and N. Sakabe

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Rotating anode/area-detector data collection of axes >300 Å and new rapid calibration method

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An analysis of data collection strategies and data reduction software for image-plate data

B. Hu, J. Rose and B.-C. Wang

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Studies of the synthesis and transformation of materials using in situ time-resolved powder diffraction

J. C. Hanson, J. Aruajo, P. Norby, A. N. Christensen, K. Ståhl, G. Artioli and A. Gualtieri

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The effect of various nucleating agents upon the crystallisation of cordierite glass cermaic

S. M. Clark, G. N. Greaves, M. Oversluzien, G. Sankar and J. M. Thomas

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High-resolution single-crystal diffraction using synchrotron radiation

H. Graafsma, O. Svensson and A. Kvick

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Structure determination of micrometer and submicrometer single crystals with synchrotron radiation

R. B. Neder, M. Burghammer, T. Grasl and H. Schulz

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Application of micro-beam to minerals in a thin section of meteorite and structure refinement

K. Ohsumi, M. Uchida, K. Hagiya, M. Miyamoto and M. Ohmasa

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Structural investigations on microcrystals with a highly collimated synchrotron beam

A. Bram, S. Fiedler and C. Riekel

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Microdiffraction on Be single crystals with synchrotron radiation

S. Fiedler, A. Bram, C. Riekel and M. Burghammer

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Diffraction anomalous fine structure at the ESRF by using dispersive and monochromatic diffraction

J. L. Hodeau, J. Vacinova, H. Renevier, P. Wolfers, J. F. Berar, M. Hagelstein and A. San Miguel

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Helicity switchable high-energy X-ray phase retarder

J. C. Lang, G. Srajer, S. Shastri, D. Haeffner and D. Mills

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Crystal structure determination of barium oxalate, BaC₂O₄·3.5H₂O/D₂O

A. N. Christensen and R. B. Neder

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Anomalous dispersion applied to a tin-mordenite powder sample at the ESRF

A. F. Jensen, P. Norby, J.-L. Hodeau, H. Graafsma, A. Kvick and J.-E. Jørgensen

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Applications of energy-dispersive diffraction with synchrotron radiation

P. Suortti and V. Honkimäki

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Structure determination of organic microcrystal

Y. Takenaka, K. Tanaka, W. Nagai, M. Uchida, N. Suda and K. Ohsumi

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The performance of X-ray detectors based on image plates

M. Thoms, R. Fasbender, N. Gloser, A. Kinne and A. Winnacker

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Preliminary analysis of CCD data for oxalic acid dihydrate at 100 K

A. A. Pinkerton, C. F. Campana and M. R. Pressprich

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Two-dimensional high-resolution X-ray detectors for imaging and intensity measurements

F. Fandrich and R. Köhler

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Comparison of single-crystal structure determinations with area and single-point detector diffractometers

M. S. Legge and A. G. Orpen

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Comparison of five high-resolution X-ray data sets of DL-aspartic acid measured at 20 K

D. Zobel, R. Flaig, P. Luger and H.-G. Krane

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Data-collection strategy with a CCD detector on a four-circle goniometer

L. Häming and G. M. Sheldrick

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Catching a peak by the tail: intensity correction for the finite size of the 'seed-skewness' peak mask

R. Bolotovsky and P. Coppens

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Integrated beamline control for protein crystallography

R. M. Sweet and J. M. Skinner

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On experiences with an image-plate detector combined with a single-crystal diffractometer

Th. Huber, J. Lange, H. Burzlaff, M. Thoms and A. Winnacker

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A novel large area CCD detector for four-circle diffractometers

D. Kucharczyk, M. Meyer, W. A. Paciorek and G. Chapuis

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Thermal diffuse scattering corrections for single-crystal diffraction data from area detectors

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Four-circle diffractometer and small-area position-sensitive detector

M. Meyer, W. A. Paciorek and G. Chapuis

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BIOTEX: a suite of programs for the collection, reduction and interpretation of area-detector data

J. W. Pflugrath, C. L. Day, D. Chen, J. D. Ferrara, P. N. Swepston, J. M. Troup, B. R. Vincent, L. Xiong, R. A. Jacobson and T. Higashi

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Structure analysis of twinned crystals of [Ti₁₈O₂₈H](OBu^t)₁₇

M. R. Pressprich, R. A. Sparks, C. F. Campana, Y. W. Chen and V. W. Day

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Enumeration of anomaly/peak bases and edge detection in two-dimensional intensity histograms. Application of graph theory to crystallographic data imaging

J. H. Reibenspies

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Fewer structure determination errors with the SMART CCD system

R. A. Sparks and C. F. Campana

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Quantum magnetic excitation in high-T_c superconductors and the related materials

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Inelastic neutron scattering studies of dihydrogen and hydride ligands in transition metal complexes

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Dynamical and structural studies of ferroelectric salts

A. V. Belushkin

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Neutron scattering investigations of the dynamics of thin films adsorbed on solid surfaces

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The nature of methane/rare gas matrices

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High-resolution neutron spectroscopy of biological materials

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Analysis of anisotropic SANS patterns obtained from Ni–Al–Mo alloys with bimodal particle size distributions

H. A. Calderon, J. G. Caba-As-Moreno, J. J. Cruz and J. S. Pedersen

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Study of coherency strain effect on the coarsening in Ni–Al–Si alloys by neutron techniques

H. Chen and G. Muralidharan

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Low melting point organic crystal structures by high-resolution neutron powder diffraction

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Direct observation of hydrogen–deuterium exchange in cobaloxime crystals by neutron diffraction

Y. Ohgo, Y. Ohashi, W. T. Klooster and T. F. Koetzle

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Study of the critical dynamics of isotropic Heisenberg ferromagnets by neutron scattering

S. Schorr and F. Mezei

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Coordination arrangements in surface reconstructions of transition metals studied by low-energy electron diffraction

K. A. R. Mitchell, W. Liu, D. T. Vu, Y. M. Wang and K. C. Wong

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Reflection high-energy electron diffraction and surface atomic structures

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Photoelectron and Auger electron diffraction of surfaces, interfaces and epitaxial films – a brief overview

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New technique for surface crystallography: direct inversion of Kikuchi electron patterns

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The scanning-tunneling atom probe. Point reflection microscopy

J. C. H. Spence, J. Zuo, U. Weierstall and X. Zhang

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Surface Structure Database (SSD): Version 2

M. A. Van Hove, K. Hermann and P. R. Watson

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Neutron reflection from molecular films

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End-grafted polystyrene brushes in critical binary mixtures

S. K. Satija, P. D. Gallagher, A. Karim and L. Fetters

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Neutron scattering studies of near-surface effects on structures in surfactant systems

W. A. Hamilton, P. D. Butler, J. B. Hayter, L. J. Magid and Z. Han

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Interfaces and thin polymer films as seen by X-ray and neutron reflectivity technique

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Polarized neutron reflectometry with polarization analysis: an ultra-sensitive tool for the magnetism of thin films

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Offspecular scattering from optical gratings

J. R. P. Webster, A. Zarbakhsh and R. M. Richardson

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New multidetectors and monochromators on ILL neutron powder diffractometers

P. Convert, P. Radaelli and A. Hewat

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A new powder neutron diffractometer at the JEEP II reactor at Kjeller in Norway

B. C. Hauback, H. Fjellvaag and O. Steinsvoll

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Two new time-of-flight neutron powder diffractometers at KENS

T. Kamiyama, K. Oikawa, M. Furusaka, S. Satoh and F. Izumi

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Characteristic and optimization of an image-plate neutron detector

Y. Karasawa, N. Niimura, T. Yamada, A. Moriai, K. Takahashi, S. Tazaki and J. Miyahara

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Progress in small-angle neutron scattering at the Institut Laue Langevin

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Advanced neutron diffraction for microstructure analysis of polycrystalline materials

P. Mikula, P. Lukas, M. Vrana, P. Strunz and V. Wagner

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Design and performance of the new time-of-flight small-angle neutron diffractometer SAND at IPNS

P. Thiyagarajan, R. K. Crawford, J. E. Epperson, F. Trouw, R. Kleb, D. Wozniak and D. Leach

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Using Bragg optics for high-resolution neutron powder difraction

V. Wagner, P. Luká, P. Mikula, J. Aroun and M. Vrána

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Angle-dispersive time-of-flight diffraction using the ISIS spallation source

G. Will, W. Schafer, E. Jansen, H. Tietze-Jaentsch and W. Kockelmann

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Electrons and X-rays working together to visualize antibody–rhinovirus interactions

T. S. Baker, T. J. Smith and N. H. Olson

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Comparison of two structures of bacterial light-harvesting complexes determined by EM and X-ray crystallography

H. Savage, G. Montoya and I. Sinning

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Understanding muscle contraction by combining crystallography, cryo-EM and fibre diffraction

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Combining cryo-EM and X-ray diffraction structure results for spherical viruses

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Optimal modeling of electron microscopic three-dimensional reconstructions using components of known atomic structure

J. Tang, E. Blanc and M. S. Chapman

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An efficient and convenient method for recording low-temperature X-ray diffraction photograph

S. A. Chawdhury

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The Fddd diffractometer: hardware innovations and a study of [Zn(H₂O)₆][C₆H₂(COOH)₂(COO)₂]

R. C. B. Copley, C. W. Lehmann, J. A. K. Howard, K. Wade, G. Walker, J. M. Archer and K. N. Trueblood

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Examination of high-angle double-crystal X-ray diffractometry (HADOX)

Y. Fujii, Y. S. Soejima and A. Okazaki

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The 'tilter': a novel polarimeter for fast optical-activity measurements in birefringent crystal sections

A. M. Glazer and W. Kaminsky

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Monochromatic X-ray intensities via a 'balanced' tube experiment

S. Maes and A. T. H. Lenstra

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On the use of laboratory EXAFS spectrometer with Siemens 18 kW rotating anode

B. Mierzwa, Z. Kaszkur and J. Pielaszek

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Biocrystallography at the high-brilliance beamline (ID2) of the ESRF

E. P. Mitchell, A. Åberg, J. Shaw, S. Wakatsuki, D. Spruce, L. Claustre, P. Bösecke, O. Diat and B. R. Rasmussen

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A high-precision spectrometer for the absolute determination of X-ray absorption edges as calibration standards

J. Stümpel and P. Becker

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Novel systematic purification method development to rapidly obtain high-purity biological molecules for crystallography studies

D. J. Vanderburgh, P. R. Carberry and M. Meys

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High-speed digital X-ray spectrometer with time resolution capability

W. K. Warburton, B. Hubbard and C. Zhou

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A container for the transport of mounted crystals

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Electron diffractometry and crystal structure of brucite

A. P. Zhukhlistov, A. S. Avilov, G. Ferraris, B. B. Zvyagin and V. P. Plotnikov

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X-ray diffraction at non-ambient temperature conditions

B. Koppelhuber-Bitschnau, F. A. Mautner and P. Doppler

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The analysis of macromolecules under aqueous and non-aqueous conditions determining the particle size distribution and molecular weight distribution using low- and right-angle laser light scattering and photon correlation spectroscopy (PCS) detection with size exclusion chromatography

T. Havard and P. Wallace

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Picosecond time-resolved X-ray diffraction from single crystals

P. M. Rentzepis, P. Chen and I. V. Tomov

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Cryocrystal structure analysis and applications to reaction intermediates

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Small-molecule structures with large-molecule problems

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Structures with Z′ > 1: problems and opportunities

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The solution and refinement of structures with X-ray diffraction data from twinned crystals

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The application of Shake and Bake to unsolved structures

B. C. Haltiwanger and D. S. Eggleston

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Structure determination using CCD area detector - how small a crystal is too small?

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Modeling crystal structures with disorder using the SHELXTL 5.0 software package

I. F. Burshtein and C. F. Campana

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A new extension of the 'learnt-profile' method

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Commensurate structures describable in terms of degenerate irreducible representations

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Examples of non-routine applications for CCD-based detector systems in the field of small-molecule crystallography

C. F. Campana and E. R. Hovestreydt

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X-ray crystal structure analysis by a new diffractometer using imaging plates

H. Uekusa and Y. Ohashi

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Structure determination of glucosamine-6P synthase: fighting against pseudosymmetry

A. Teplyakov and M. N. Isupov

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Troublesome perchlorates

R. G. Hazell and A. Hazell

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A multiple wavelength structure analysis of KTaO₃

H.-G. Krane, A. Kirfel and K. F. Fischer

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Meriedric twinning in new CoSi₃P₃ semiconducting compound. Crystal structure and Raman spectroscopy

H. Vincent, J. Kreisel, O. Chaix-Pluchery and R. Madar

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trans-5-Hydroxycyclooctyltrimethyl stannane: a structure in spacegroup Cc described as a displacive modulation of a P2₁/c parent structure

A. C. Willis and A. D. Rae

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Structure determination of PbZrO₃ using X-ray anomalous dispersion

K. Yamasaki, Y. Soejima and K. F. Fischer

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Interesting information from modeling and refinement of disordered molecular structures

H.-K. Fun and K. Sivakumar

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Small crystals are often poor crystals – why?

M. M. Harding and R. J. Rule

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Time-resolved macromolecular crystallography

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Visualizing catalytic intermediates and structural mechanism for isocitrate dehydrogenase using steady-state and single-turnover Laue experiments

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The synthesis of nitric oxide in cytochrome cd₁ nitrite reductase

V. Fülöp, P. Williams and J. Hajdu

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Nanosecond time-resolved macromolecular crystallography: photolysis of carbonmonoxy myoglobin

V. Srajer, T.-Y. Teng, T. Ursby, C. Pradervand, Z. Ren, S. Adachi, W. Schildkamp, D. Bourgeois, M. Wulff and K. Moffat

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Intermediates in the reaction pathway of cytochrome P450cam

I. Schlichting, J. Berendzen, K. Chu, A. M. Stock, M. Davies, E. J. Mueller, S. Sligar, R. M. Sweet, D. Ringe and G. A. Petsko

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Time-resolved Laue crystallography: application to the photocycle of photoactive yellow protein

Z. Ren, K. Ng, U. K. Genick, G. E. O. Borgstahl, D. E. McRee, E. D. Getzoff, C. Pradervand, W. Schildkamp and K. Moffat

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Structure analysis by means of temperature jump coupled with the Laue method

H. Moriyama, N. Igarashi, A. Ikezaki and N. Tanaka

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Time-resolved Laue studies from dienelactone hydrolase and porphobilinogen deaminase

P. D. Carr, A. Robinson, D. L. Ollis, A. Hädener, A. C. Niemann, J. R. Helliwell, J. Habash, A. Cassetta, T. Ursby, D. Bourgois, F. Schotte and M. Wulff

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Laue studies on acetylcholinesterase

M. L. Raves, R. B. G. Ravelli, J. Kroon, M. Roth, D. Bourgeois, L. Peng, M. Goeldner, I. Silman and J. L. Sussman

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The Daresbury Laboratory Laue Software Suite

S. Arzt, J. W. Campbell, Q. Hao, D. Nguti, M. M. Harding, J. R. Helliwell, G. Bradbrook, J. Habash, Y. P. Nieh and E. H. Snell

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Bayesian approach to the analysis of time-resolved protein Laue diffraction data

G. P. Bourenkov, A. N. Popov and H. D. Bartunik

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Structure determination of helical and hairpin peptides with up to 30 residues per asymmetric unit

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Applications of SnB to proteins

R. Miller and C. M. Weeks

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Application of direct methods in electron crystallography

H.-F Fan, Z.-H. Wan and Y.-D. Mo

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Crystal structures from powder data by direct methods

W. Lasocha, R. Peschar, J. Jansen and H. Schenk

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Intensity statistics and direct methods for incommensurately modulated crystals

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Phase determination and extension using X-ray multiple diffraction and maximum entropy method

S.-L. Chang and C.-M. Wang

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On the expansion of Karle–Hauptman determinants into multiplets and the maximum entropy rule

O. E. Piro, C. de Rango, G. Tsoucaris and G. Navaza

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Discrete Hilbert transforms and the phase problem in crystallography

A. F. Mishnev and S. V. Belyakov

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Unique phase problem solutions from reduced density matrices: are they correct?

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Integrated direct method with anomalous scattering: triplets – second neighbourhood

D. Velmurugan and D. Subhashini

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Integrated direct method with isomorphous replacement – second neighbourhood of quintets

D. Subhashini and D. Velmurugan

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Integrated direct method with anomalous scattering: sextets

S. Banumathi, D. Subhashini and D. Velmurugan

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CRUNCH: solving structures using Karle–Hauptman matrices

R. A. G. de Graaff and R. de Gelder

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Joint probability distributions of structure factors in case of incommensurately displacive modulations

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New developments of the twin variables approach to the crystal structure determination

G. Tsoucaris, A. Mishnev and A. Hountas

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Development of SnB version 2

C. M. Weeks and R. Miller

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Direct determination of phase from three-beam convergent-beam diffraction patterns of centrosymmetric crystals

J. Etheridge, A. F. Moodie and C. J. Humphreys

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Phase determination by dual space methods of electron crystallography: a comparison of I23 and I2₁3 structural phases

A. Schwartzman, P. Goodman and A. W. S. Johnson

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Refinements of heavy-atom and protein parameters against a highly accurate MAD data set

A. T. Brunger, F. T. Burling, K. M. Flaherty and W. I. Weis

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The analytical approach of phasing by multiwavelength anomalous diffraction (MAD)

H. Wu and W. A. Hendrickson

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Treatment of MAD data as a special case of MIR

V. Ramakrishnan, V. Biou, F. Shu and R. M. Sweet

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SHARP: maximum-likelihood refinement of heavy-atom parameters in the MIR and MAD methods

E. de la Fortelle and G. Bricogne

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Data reduction and scaling for MAD (with some comments on phase determination)

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Designer labels: useful tools or just another fad?

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Structure solution of an integral membrane protein: novel derivatization methods

S. M. Prince, M. Z. Papiz, G. Mcdermott, A. M. Hawthornthwaite-Lawless, A. A. Freer, R. J. Cogdell and N. W. Isaacs

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Structure of a type III AFP phased by the anomalous signal of a single iodine atom using Cu Kα radiation

D. S. C. Yang, S. Bubanko, Y. Q. Xue, J. Seetharaman, C. L. Hew, G. L. Fletcher and F. Sicheri

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An application of genetic engineering for solving the crystal structure of TAQ DNA polymerase

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MAD phasing used in the structure determination of desulfoferrodoxin

A. Coelho, P. M. Matias, M. A. Carrondo, V. Fülöp, A. Gonzalez and A. Thompson

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Multiple anomalous dispersion at the K-absorption edge of sulfur with bovine trypsin

S. Stuhrmann, K. S. Bartels and H. B. Stuhrmann

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Envelope determination in macromolecular crystallography by the MASC method

M. Ramin, W. Shepard, R. Kahn, R. Fourme, I. M. Li de La Sierra, G. Grübel, A. Thompson, A. Gonzales and M. S. Lehmann

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Improved phases, phase error estimates and anomalous scattering models from the multiwavelength anomalous diffraction (MAD) of native protein metal clusters

B. R. Crane and E. D. Getzoff

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SIMPROT: a program in development for crystal structure determination of proteins

F. R. Seljee, R. Peschar and H. Schenk

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Supramolecular structures from high-resolution powder diffraction

R. E. Dinnebier

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Solution and refinement of drug structures from powder data

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Zeolite structure determination from powder data: computer-based incorporation of chemical information

R. W. Grosse-Kunstleve, L. B. McCusker and Ch. Baerlocher

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Powder structures from limited data sets

D. M. Poojary and A. Clearfield

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Determination of molecular crystal structures from X-ray powder diffraction by Monte Carlo methods

M. J. Tremayne, B. M. Kariuki and K. D. M. Harris

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Crystal chemistry from powder data

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Information on symmetry in powder diffraction data

M. Ohmasa, K. Ohsumi and H. Toraya

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The tangent formula derived from Patterson function arguments: a useful tool for solving zeolite structures from X-ray powder data

J. Rius and C. Miravitlles

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Direct phasing from powder data: the extra optimized procedure

C. Giacovazzo, A. Altomare, G. Cascarano, A. Guagliardi, A. G. G. Moliterni, M. C. Burla and G. Polidori

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A new Monte Carlo approach to structure solution from powder data

Y. G. Andreev, P. Lightfoot and P. G. Bruce

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Solving crystal structures from powder data: EXTRA and SIRPOW packages

M. C. Burla, A. Altomare, G. Cascarano, C. Giacovazzo, A. Guagliardi, A. G. G. Moliterni and G. Polidori

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Ab initio structure determination by the maximum entropy and likelihood method using powder diffraction data and the concept of hyperoctant phase angles

W. Doug and C. J. Gilmore

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Structure determination from powder data using symmetry adapted functions: SIMREF22

J. Ihringer and H. Ritter

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Crystal structure determination of two polymorphic phases of lanthanum nitrate tetrahydrate from X-ray powder diffraction

M. Louër, A.-E. Gobichon, J. P. Auffrédic and D. Louër

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Ab initio crystal structure determination from low-temperature X-ray powder data: the chiral compound L-carvone

C. Miravitlles, J. Rius, J. Sañé, M. A. Cuevast and T. Calvet

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Crystal structure of a new coordination polymer, {[Ni₂Cl₂(L)(CH₃OH)₂(H₂O)₂]Cl₂}_n, from X-ray powder data

A. Neels, B. Mathez Neels, H. Stoeckli-Evans, A. Clearfield and D. M. Poojary

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AlMethylPO₄·H₂O: the ab initio structure solution of a new layered compound

L.-J.M. Sawers, V. Carter, A. R. Armstrong, P. G. Bruce and P. A. Wright

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Bayesian ab initio phasing: the role of structure factor statistics with built-in stereochemistry

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Low-resolution ab initio phasing with Monte Carlo and clusterization techniques

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Ab initio phase determination for viruses: the use of non-crystallographic symmetry for phase refinement

M. Chapman, J. Tsao, M. Rossmann, S. Munshi and J. Johnson

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Genetic algorithms and macromolecular phasing

M. Fujinaga and M. N. G. James

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Phasing of peptide and protein data sets by ab initio modelling

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The ab initio structure and refinement of a scorpion protein toxin

G. D. Smith, R. H. Blessing, S. E. Ealick, J. C. Fontecilla-Camps, H. A. Hauptman, D. Housset, D. A. Langs and R. Miller

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The ab initio solution of the halorhodopsin and Omp F porin membrane proteins at 6 Å from electron diffraction projection data using the maximum entropy likelihood method in the MICE computer program

C. J. Gilmore, W. N. Nicholson and D. L. Dorset

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Application of the SAS tangent formula to multiple site problems: a feasibility study

C.-S. Chang, C. M. Weeks, D. Ghosh and H. A. Hauptman

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Low-resolution ab initio envelopes of yeast RNA polymerase II

P. R. David, D. A. Bushnell, K. K. Leuther, S. Subbiah, H. Bellamy and R. D. Kornberg

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Direct-method structure determination of the native azurin II protein using one-wavelength anomalous scattering data

Q. Hao, X.-F. Zheng, H.-F. Fan, F. E. Dodd and S. S. Hasnain

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Direct methods phase improvement for macromolecular structures using either SIR or SAS data

D. A. Langs, R. H. Blessing, G. D. Smith and D. Y. Guo

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Uniqueness and algorithms for macromolecular ab initio phasing

R. P. Millane and W. J. Stroud

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Ab initio phase determination of proteins with high-resolution data by direct methods

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Comparative quantitative analysis of β-Si₃N₄/β-SiC mixtures

J. P. Nicolich, Z. Lences, W. Dressler and R. Riedel

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GENPAT solution of the structure of protocatechuate-3,4-dioxygenase from Pseudomonas cepacia

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Very low resolution phasing attempts of the ribosomal 50S particle from T. thermophilus by the few atoms model method

A. D. Podjarny, A. G. Urzhumtsev and E. A. Vernoslova

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Molecular replacement methods using a parallel processing machine

V. S. Yadava and K. K. Kannan

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Autoindexing of multiphase polycrystals

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Phasing the cholera toxin electron-diffraction data using the maximum entropy likelihood method with non-crystallographic symmetry imposed in the MICE computer program

W. N. Nicholson and C. J. Gilmore

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EXAFS studies of nitrogenase and related systems: an overview

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EXAFS and X-ray studies of B₁₂ model compounds

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How coenzyme B₁₂ radicals are generated: methylmalonyl-CoA mutase at 2 Å resolution

P. R. Evans and F. Mancia

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EXAFS analyses of manganese enzymes

J. E. Penner-Hahn, T. L. Stemmler, P. J. Riggs-Gelasco and C. F. Yocum

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The structure of human ceruloplasmin at 3.0 Å resolution: the beginning of the end of an enigma

P. Lindley, I. Zaitseva, V. Zaitsev, A. Ralph and G. Card

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XAS studies of the Cu_A centers of cytochrome c oxidase: a unique binuclear copper cluster

N. J. Blackburn, S. de Vries, R. A. Scott, J. Fee, Y. Lu, C. Dennison and G. Canters

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Structure of subunit II of a quinol oxidase with reengineered Cu_A site

M. Wilmanns, K. Djinovic, P. Lappalainen, M. Kelly, E. Sauer-Deriksson and M. Saraste

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Crystal structure of cucumber stellacyanin at 1.7 Å resolution

P. J. Hart, A. N. Nersissian, J. S. Valentine and D. Eisenberg

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XAFS and crystallographic studies of an azurin and a blue copper nitrite reductase from a denitrifying bacterium

S. S. Hasnain, F. Dodd, R. Strange, G. Grossmann, L. Murphy, Z. Abraham, R. Eady and B. Smith

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Crystallization and preliminary X-ray studies of azurin-I and azurin-II from denitrifying bacterium Alcaligens xylosoxidans GIFU 1051

C. Li, T. Inoue, M. Gotowda, K. Hamada, N. Nishio, S. Suzuki, K. Yamaguchi and Y. Kai

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A novel iron center in desulfoferrodoxin from D. desulfuricans ATCC 27774: crystal structure at 1.8 Å resolution

P. M. Matias, A. Coelho, M. A. Carrondo, V. Fülöp, A. Gonzalez and A. Thompson

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Crystal structures of cytochrome c′ and its n-butyl-isocyanide-bound form from purple phototrophic bacterium

T. H. Tahirov, S. Misaki, Y. Higuchi, N. Yasuoka, T. E. Meyer and M. A. Cusanovich

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Crystal structures of Clostridium pasteurianum rubredoxin mutants V8A and V8N

T. J. Brett, J. J. Stezowski, K. M. Selbo, C. R. Ross II, Q. Zeng, D. M. Kurtz and R. A. Scott

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Molecular features of oxygen avidity discerned from structures of Ascaris hemoglobin domain I and several mutants

F. S. Mathews, L. M. Cunane, J. Yang, A. P. Kloek and D. E. Goldberg

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DIRDIF-96: Patterson methods, direct methods on difference structures, and completion of the structure by automatic recycling

P. T. Beurskens, R. Israel, G. Beurskens, R. de Gelder, W. P. Bosman and J. M. M. Smits

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Improvements on the use of image-seeking functions

J. Borge and S. García-Granda

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Experiences in the determination and refinement of structures involving twinning

F. W. B. Einstein and R. J. Batchelor

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Computer prediction of organic crystal structures using partial X-ray diffraction data

G. Filippini and A. Gavezzotti

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A simplified perturbation treatment for SAS phasing

D. Y. Guo, R. H. Blessing and D. A. Langs

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An orientation on solving supramolecular compounds by vector search

R. Israel, L. Infantes, G. Beurskens and P. T. Beurskens

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Quantum crystallography and fragment calculations

J. Karle, L. Huang and L. Massa

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Cu Kβ radiation application for determination of X-ray parameters of crystals

G. A. Kuznetsova

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Molecular replacement: a new density modification strategy using a subtractive algorithm

P. D. Martin, J. Vitali and B. F. P. Edwards

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Solving small protein structure using experimental triplet phases in direct methods

R. H. Mathiesen and P. Mo

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Development of new method for structure determination based on XANES analysis

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Experimental triplet phases for discriminating between similar structure models

F. Mo, R. H. Mathiesen and T. Nyborg

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Use of Harker sections in a density modification method for direct solutions of crystal structures

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A new solution to the phase problem

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Probability distribution of structure factors and the role of atomic heterogeneity

A. Mukhopadhyay, G. B. Mitra and G. Mostafa

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The science, technology and economics of electronic publishing in crystallography

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The role of the World-Wide Web in computational and pharmaceutical chemistry

G. D. Purvis III

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Internet resources for crystallography

Y. Epelboin and H. D. Flack

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Java and its applications to crystallography

J. C. Huffman and J. N. Huffman

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VRML as a tool for exploring complex structures

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Phase improvement and extension in protein crystallography

G. Zanotti, D. Siliqui and C. Giacovazzo

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Software for lattice identification in G-6

H. J. Bernstein and L. C. Andrews

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A local macromolecular structure database for crystallographic laboratories

P. E. Bourne and I. N. Shindyalov

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A universal data exchange format for crystallography

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SIRWARE

G. Cascarano, A. Altomare, C. Giacovazzo, A. Guagliardi, A. G. G. Moliterni, D. Siliqi, M. C. Burla, G. Polidori and M. Camalli

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Computational aspects of XD

T. Richer, T. Koritsanszky, S. Howard, P. R. Mallinson, Z. Su and N. K. Hansen

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Parameterising weak interactions

S. J. Maginn and G. R. Desiraju

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A technique to recover missing scatter intensity information and reduce noise, requiring no a priori knowledge

G. K. Doherty and G. A. Poland

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Xtal3.4: new release of the Xtal system

S. R. Hall, D. du Boulay, G. S. D. King, J. M. Stewart, J. R. Hester and D. Grossie

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Direct-Searcher system (Ver. 3) for some organic compounds on personal computers

K. Okada and S. Okada

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Resolution enhancement in powder diffraction using stable deconvolution

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Experiences porting crystallographic software to modern user interfaces: a Windows version of the NRCVAX package

P. S. White and E. J. Gabe

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Density modification: successes and limitations

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Electron density averaging using multiple crystal forms or diffraction datasets in structure determination of protein at moderate resolution

K. Das, J. Ding, Y. Hsiou, K. Lentz, W. Zhang and E. Arnold

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Partial structure refinement combined with electron-density modifications by using MAIN

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Joint maximum entropy and non-crystallographic symmetry constraints in model-independent map refinement

C. W. Carter Jr, V. Ilyin, X. Huang and G. Li

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Holographic methods in crystallography

A. Szoke, H. Szoke and J. R. Somoza

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How does solvent flattening remove the phase ambiguity?

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Semi-automated density fitting with XtalView

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Towards the full automation of map interpretation

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The PROTEIN program system: real space techniques using Fourier and Patterson maps

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Comparison of model with electron density: refinement, model-building, quality assessment in crystallography and EM

Q. Xie, E. Blanc, G. Zhou, J. Tong and M. S. Chapman

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An improved cross-validation method density modification. Application to phase refinement and extension

J.-S. Jiang and A. T. Brünger

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MAGICSQUASH: iterative multiple domain and multiple space group NCS averaging

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Overview of refinement and least-squares methods

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Refinement of proteins at atomic resolution

V. S. Lamzin, T. R. Schneider, Z. Dauter and K. S. Wilson

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Crystallographic structure refinement using molecular dynamics constrained to torsion angles

L. M. Rice and A. T. Brünger

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Au or FeS₂? Validation of protein models and refinement protocols

G. J. Kleywegt and T. A. Jones

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Improved structure refinement through maximum likelihood

R. J. Read and N. S. Pannu

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Description of program using maximum likelihood residual for macromolecular refinement, illustrated by several examples

E. J. Dodson, G. N. Murshudov and A. A. Vagin

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Protein precision re-examined: Luzzati plots do not estimate final errors

D. W. J. Cruickshank

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A new approach to macromolecular refinement via Bayes' law and Boltzmann's distribution

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Hydrophilicity of cavities in proteins

J. Hermans, L. Zhang, C. Van Deusen and X. Xia

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Multicopy modeling of the solvent distribution in macromolecular crystals

E. I. Howard, J. R. Grigera, A. D. Podjarny and A. Urzhumtsev

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A test of maximum-likelihood refinement of macromolecular structures with BUSTER and TNT

J. Irwin and G. Bricogne

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Macromolecular anisotropic temperature-factor refinement with strict constraints

J. A. Kelly and T. O. Yeates

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Predicting and analyzing determinants of water-mediated ligand recognition

L. A. Kuhn, M. L. Raymer, W. F. Punch, P. C. Sanschagrin and E. D. Goodman

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An intensity-based likelihood function for structure refinement

N. S. Pannu and R. J. Read

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Crystal structure at 1.0 Å resolution of human p56lck SH2 domain in complex with a short phosphotyrosyl peptide

L. Tong, T. C. Warren, J. King, R. Betageri, J. Rose and S. Jakes

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Local indicators of model quality

G. Zhou, E. Blanc and M. S. Chapman

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Comparison of sequences and structures

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Comparative protein modeling by satisfaction of spatial restraints

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Modeling the structure of NAD bound to pertussis toxin

M. D. Cummings, T. N. Hart, B. Hazes and R. J. Read

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Efficient docking of macromolecules by exhaustive enumeration of configurations

L. F. Ten Eyck, I. Tsigelny, V. Roberts and J. Mandell

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Automated protein–protein and substrate–protein docking

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Modeling of the spatial structure of eukaryotic ornithine decarboxylases

N. V. Grishin, M. A. Phillips and E. J. Goldsmith

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A fast and efficient program for loops

Y. Han, H. Zhang, L. Lai, L. Wang and Y. Tang

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The characteristics of common sequence peptides in proteins

L. Lai, D. Lin and Y. Tang

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The cupredoxin fold: definition and analysis of the common core structure

M. E. P. Murphy and E. T. Adman

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GAMMA: a new docking program utilizing an advanced evolution system algorithm as an engine

S. Ness, T. Hart and R. Read

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Modes of binding synthetic inhibitors to factor Xa: an automated docking approach

M. S. Rao and A. J. Olson

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Molecular modeling on calmodulin from Zea mais

B. Reich, C. Betzel and G. Wagner

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A new docking program (SANDOCK) identifies ligands with k_d values up to 100 nM and binding modes confirmed by X-ray structure analysis

M. D. Walkinshaw and P. Burkhard

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Structure prediction

C. M. Freeman, A. M. Gorman and S. M. Levine

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Conventional descriptions of new phases from results of high-pressure inorganic structure modelling

Y. Le Page, D. D. Klug and J. S. Tse

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Modeling materials with symmetry

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First principles simulation of oxide materials

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Computer modelling of defects in inorganic materials

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Modification of Finnis–Sinclair potential to account for surface effect

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AKIRA, an expert system to predict crystal structures

M. Hosoya, H. Chinen and M. Nakamoto

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ORTEPIII: the Oak Ridge thermal ellipsoid plot program

M. N. Burnett and C. K. Johnson

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TITAN: a molecular graphics program to aid structure solution and refinement with the SHELX suite of programs

J. Simpson and K. A. Hunter

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MOLDRAW: molecular graphics for MS-WINDOWS

D. Viterbo, P. Ugliengo and G. Chiari

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CCP14 in powder and single-crystal diffraction

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Program HARDPACK: prediction and optimization of crystal structures using atom–atom potentials and point charges

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SPGR4D: a computer program for deriving symmetry operations of the (3+1)-dimensional superspace groups from the two-line symbols

Z. Fu and H. Fan

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Structural basis for phosphopeptide recognition and catalysis by protein phosphatases

D. Barford, A. Das and M.-P. Egloff

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MAP kinases and their activating enzymes

E. J. Goldsmith

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Enzymatic C5-cytosine methylation of DNA

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Structure and mechanism of SLT70, a bacterial muramidase

B. W. Dijkstra, A.-M.W.H. Thunnissen and E. van Asselt

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An evolutionary fusion of two enzymes: structure of the unique bifunctional enzyme 6-phosphofructo-2-kinase/fructose-2,6-bisphosphatase

C. A. Hasemann, E. Istvan, K. Uyeda and J. Deisenhofer

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Structure of urate oxidase of Aspergillus flavas: an original fold and a new mechanism

N. Colloc'h, M. El Hajji, B. Castro, T. Prangé, M. Schiltz, B. Bachet and J. P. Mornon

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Argininosuccinate lyase and δ II crystallin: intragenic complementation and catalysis

P. L. Howell, M. A. Turner, M. A. Abed and R. R. McInnes

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X-ray studies on the structure, specificity and mechanism of the opine dehydrogenase enzyme superfamily

S. J. Langridge, K. L. Britton, Y. Asano and D. W. Rice

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Tyr-Lys based catalysis: the foundation for structural homology among short-chain dehydrogenase/reductases

D. Ghosh, W. L. Duax, V. Pletnev, B. M. Burkhart and N. Li

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Glucose 6-phosphate dehydrogenase: links between structure and deficiency

C. E. Naylor, A. K. Basak, S. Gover, P. J. Mason and M. J. Adams

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Crystal structure of glycosomal glyceraldehyde-3-phosphate dehydrogenase from Leishmania mexicana: mechanistic implications and potential drug binding sites

H. Kim, C. L. M. J. Verlinde, A. Aronov, M. H. Gelb, P. Herdewijn and W. G. J. Hol

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Molecular replacement at its limits? The structure determination of T. cruzi g-glyceraldehyde-3-phosphate dehydrogenase, 12 monomers in the asymmetric unit and 41% data completeness at 3.5 Å resolution

B. G. Guimarães, D. H. F. Souza, W. D. P. Jesus and G. Oliva

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The crystal structure of T. cruzi glycosomal glyceraldehyde-3-phosphate dehydrogenase: implications for the catalytic mechanism and new potential target sites for selective inhibition

G. Oliva, D. H. F. Souza, A. P. U. Araújo and W. D. P. Jesus

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Structure of rat liver isovaleryl-CoA dehydrogenase

K. Tiffany, R. Paschke, J. Vockley and J.-J. Kim

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Alcohol dehydrogenase: more structures – implications to specificity and function

S. Ramaswamy, M. El Ahmed, H. Jörnvall, B. V. Plapp and H. Eklund

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Purification and crystallization of recombinant lactate dehydrogenase of Plasmodium falciparum

D. Chattopadhyay, D. Moore, P. Campbell, D. Bzik, B. A. Fox, L. J. DeLucas and S. V. L. Narayana

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Crystallographic studies of homoserine dehydrogenase for the design of novel antifungal agents

B. DeLaBarre, G. D. Wright and A. M. Berghuis

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The crystal structure of class 3 aldehyde dehydrogenase: implications to the class 1 and 2 enzymes

Z.-J. Liu, J. Sun, J. Rose, D. Hsiao, W.-R. Chang, Y.-J. Chung, I. Kuo, J. Hempel, R. Lindahl and B.-C. Wang

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X-ray structure of inosine monophosphate dehydrogenase from the protozoan parasite Tritrichomonas foetus

F. G. Whitby, H. Luecke, J. Somoza, H. Tsaruta, J. Huete-Perez, C. P. Hill, R. J. Fletterick and C. C. Wang

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Structural studies of rat liver 3α-hydroxysteroid/dihydrodiol dehydrogenase

M. J. Bennett, B. P. Schlegel, J. M. Jez, T. M. Penning and M. Lewis

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Preliminary crystallographic analysis of the L-phenylalanine dehydrogenase NAD⁺ complex from Rhodococcus

J. L. Vanhooke, N. M. W. Brunhuber, J. S. Blanchard and H. M. Holden

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BAD to SAD: alcohol dehydrogenase as a 'crystallographic assay' for NAD analogs

B. M. Goldstein, T. D. Colby, K. Pankiewicz and K. Watanabe

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Two mutations in the active site of alcohol dehydrogenase perturb the catalytic geometry

T. D. Colby, B. J. Bahnson, J. K. Chin, J. P. Klinman and B. M. Goldstein

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Native and complex crystal structures of the flavin enzyme dihydroorotate dehydrogenase

P. Rowland, F. S. Nielsen, K. F. Jensen and S. Larsen

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Crystallographic enzymology of ω-amino acid pyruvate aminotransferase

S. Ikemizu, K. Sasaki, N. Watanabe, K. Yonaha, N. Sakabe and K. Sakabe

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Catalytic conformation of Pseudomonas 7A glutaminase-asparaginase (PGA): crystal structure of the PGA–SO₄²⁻–NH₄⁺ complex at 1.7 Å resolution

C. Jakob, M. LaCount, K. Lewinski, J. Roberts and L. Lebioda

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Analyses of different binding modes of ligands in three types of crystals of L-asparaginase from E. coli A1-3KY3598

N. Nandhagopal, M. Hirokawa, N. Tanaka, T. Senda and Y. Mitsui

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Ketoacid reductoisomerase: first structure of a potential herbicide target

V. Biou, E. Pebay-Peyroula, C. Cohen-Addad, R. Dumas, D. Job and R. Douce

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Crystallization of calpain, a Ca²⁺-dependent cysteine protease

Z. Jia, Q. Ye, P. L. Davies and J. S. Elce

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Crystal structure of subtilisin BPN′ folded without the prodomain

O. Almog, D. T. Gallagher, M. Tordova, J. Hoskins, P. Bryan and G. L. Gilliland

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Crystal structure of the aspartic proteinase from Rhizomucor miehei at 2.15 Å

J. Yang, A. Teplyakov and J. W. Quail

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Crystal structures of the Glu¹⁸, Gln¹⁸, Asp¹⁸ and Asn¹⁸ variants of turkey ovomucoid inhibitor third domain complexed with Streptomyces griseus proteinase B at various pHs

K. Huang, M. Qasim, W. Lu, M. Laskowski Jr and M. N. G. James

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The structure of human cathepsin-L at 2 Å resolution

R. Pauptit, A. Tucker, S. Weston and B. Gordon

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Crystal structure of human factor XIII bound to ytterbium: probing calcium binding

B. A. Fox, P. D. Bishop, R. E. Stenkamp, D. C. Teller and V. C. Yee

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Three-dimensional structure of a plant cardoon aspartic proteinase

C. Frazco, I. Bento, R. Coelho, J. Costa, C. Faro, P. Vermssimo, E. Pires, J. Cooper, Z. Dauter, K. Wilson and M. A. Carrondo

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The 2.5 Å crystal structure of penicillin G acylase from a mutant form of P. rettgeri

M. A. McDonough, H. E. Klei, G. K. Schulte and J. A. Kelly

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The crystal structure of a bifunctional Kunitz type cysteine proteinase inhibitor at 1.9 Å resolution

M. Ghosh, M. Mares, K. Harlos and C. Blake

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Structure of equine infectious anemia virus proteinase complexed with an inhibitor

J. Kervinen, A. Gustchina, D. Powell, A. Zdanov, J. Kay and A. Wlodawer

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Crystal structure of human pepsinogen A

K. S. Bateman, M. N. Chernaia, N. I. Tarasova and M. N. G. James

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Crystal structure of human salivary cystatin

N. Ramasubbu and M. J. Levine

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Crystal complexes of wild type and mutant CI-2 inhibitor with subtilisin Carlsberg: the structural basis for binding kinetics and a high-resolution study

W. R. Rypniewski, C. von der Osten, T. Halkier and K. S. Wilson

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Structure of a soluble form of the Kex1p serine carboxypeptidase from Saccharomyces cerevisiae

B. H. Shilton, Y. Li, D. Tessier, D. Y. Thomas and M. Cygler

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The molecular structure of human cytomegalovirus assemblin – a novel serine protease and an unique drug target

H.-S. Shieh, W. C. Stallings, R. G. Kurumbail, A. M. Stevens, J. Y. Pak, E. J. Sturman, R. A. Stegeman, M. O. Palmier, A. J. Wittwer and B. C. Holwerda

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Crystal structure of the complex of porcine pancreatic trypsin with Kunitz-type soybean trypsin inhibitor

H. K. Song and S. W. Suh

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Crystal structure of a non-pepsin-type acid proteinase, Aspergillus niger proteinease A

H. Sasaki, A. Nakagawa, T. Muramatsu, K. Takahashi and M. Tanokura

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Structural investigation of regulation in Bacillus stearothermophilus pyruvate kinase

S. C. Lovell, D. Ungar, A. H. Mullick and H. Muirhead

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X-ray structure of Mn-phosphate complex of yeast inorganic pyrophosphatase at 2.4 Å resolution

B. Vainshtein, E. Harutyunyan, I. Kuranova, V. Lamzyn, Z. Dauter and K. Wilson

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The X-ray structure of uridine phosphorylase from E. coli at 2.5 Å resolution

A. M. Mikhailov, E. Yu. Morgunoya, S. E. Ealick, Ch. Mao, Sh. R. Armstrong, A. S. Mironov and A. A. Komissarov

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A glimpse at an enzyme reaction intermediate: the ATP–Mg²⁺–oxalate ternary complex of Escherichia coli phosphoenolpyruvate carboxykinase

L. W. Tari, A. Matte, U. Pugazhenthi, H. Goldie and L. T. J. Delbaere

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Crystal structure of enzyme IIA of the mycoplasma phosphotransferase system

K. Huang, G. Kapadia, P.-P. Zhu, A. Peterkofsky and O. Herzberg

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1.5 Å structure of the Asp46 HPr mutant from Escherichia coli

S. Napper, B. Waygood, J. W. Quail and L. T. J. Delbaere

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Purification and crystallographic studies of a D-alanyl-D-alanine carboxypeptidase from B. stearothermophilus

A. P. Kuzin, J. L. Frost, S. L. Condron and J. A. Kelly

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Crystallographic studies on shikimate kinase from Erwinia chrysanthemi

A. J. Lapthorn, T. Krell, J. E. Coyle and J. R. Coggins

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Crystal structure of phospholipase A₂ from Agkistrodon halys Blomhoffii venom

K. Tomoo, M. Doi, T. Ishida, K. Ikeda and Y. Samejima

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The trigonal and the orthorhombic forms of the triple mutant Y52,73F/D99N of PLA2

K. Sekar, X. Chen, M.-D. Tsai and M. Sundaralingam

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Crystal structure of FIV dUTP pyrophosphatase

G. Sridhar Prasad, E. A. Stura, D. E. McRee, C. Hasselkus-Light, G. S. Laco, J. H. Elder and C. D. Stout

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Crystal structure of RNase-form I (complexed with nickel)

R. Balakrishnan, N. Ramasubbu, K. I. Varughese and R. Parthasarathy

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Crystallographic studies of alpha-toxin (phospholipase C) from Clostridium perfringens

A. K. Basak, J. T. Eaton, D. S. Moss and R. W. Titball

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Left-handed β-helix protein UDP-glucose pyrophosphorylase

M. Kusunoki, Y. Kitagawa, H. Naitou, Y. Katsube, Y. Sakamoto, K. Tanizawa and T. Fukui

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Calf spleen purine nucleoside phosphorylase in complex with an N(7)-acycloguanosine inhibitor

G. Koellner, M. Luic, A. Bzowska, D. Shugar and W. Saenger

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Crystal structure of isozyme 4-4 and molecular modeling of isozyme 3-4 of class mu glutathione S-transferases from rat liver

G. Xiao, X. Ji, R. Armstrong and G. L. Gilliland

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High-resolution crystal structure of ornithine aminotransferase complexed with the neurotoxin gabaculine

S. A. Shah, B. W. Shen and A. T. Brunger

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The crystal structure of the HGXPRTase from the protozoan parasite T. foetus

J. R. Somoza, M. Chin, P. J. Focia, C. C. Wang and R. J. Fletterick

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The structure of the detoxification enzyme: glutathione S-transferase D21 from Drosophila melanogaster

P.-L. Ong, J. P. Rose, C.-P.D. Tu and B. C. Wang

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The human pi-class glutathione S-transferase: a target for structure-based drug design

A. J. Oakley, J. Rossjohn, M. L. Bello and M. W. Parker

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Preliminary X-ray structure analysis of Rab geranylgeranyl transferase

H. Zhang, M. C. Seabra and J. Deisenhofer

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High-resolution structure of human ornithine aminotransferase (OAT) complexed with alpha-ketoglutarate: implications of the reaction mechanism

B. W. Shen, S. A. Shah and A. T. Brunger

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Three-dimensional structure of human ornithine aminotransferase: charge distribution at the active site explains the selectivity for W-group of dibasic amino acids

B. W. Shen, M. Hennig, E. Hohenester and J. N. Jansonius

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Crystallographic study of branched-chain amino acid aminotransferase from Escherichia coli

K. Okada, K. Hirotsu, H. Hayashi and H. Kagamiyama

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Structure and function of glycine methyltransferase from rat liver

Z. Fu, Y. Hu, F. Takusagawa, K. Konishi, Y. Takata and M. Fujioka

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Enzyme activity at 100°C: citrate synthase from Pyrococcus furiosus

R. J. M. Russell, D. W. Hough, M. J. Danson and G. L. Taylor

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Crystal structure of asparagine synthetase from Escherichia coli

T. Nakatsu, H. Kato and J. Oda

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Inhibitors of glutamine synthetase from Salmonella typhimurium and Mycobacterium tuberculosis

H. Gill, G. Harth, M. Horwitz and D. Eisenberg

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Preliminary crystallization and diffraction analysis of recombinant pentalenene synthase

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Structures of electron-transfer flavoprotein from human and Paracoccus denitrificans

D. L. Roberts, F. E. Frerman and J.-J.P. Kim

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Structure of the native cysteine-sulfenic acid redox center of streptococcal NADH peroxidase

J. I. Yeh, A. Claiborne and W. G. J. Hol

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Crystal structure of rat liver NADPH-cyctochrome P-450 reductase

M. Wang, D. L. Roberts, R. Paschke, T. Shea, B. S. S. Masters and J.-J.P. Kim

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Crystal structure of copper amine oxidase of yeast

R. Li, L. Chen, G. Boyd, D. Cai, J. Klinman and F. S. Mathews

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The crystal structure of a type II dehydroquinase from Mycobacterium tuberculosis

D. G. Gourley, J. R. Coggins, A. R. Hawkins and N. W. Isaacs

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Structural investigations on cofactor-free haloperoxidases

H. J. Hecht, B. Hofmann, J. Altenbucher and K. H. van Pée

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Horseradish peroxidase C*: crystal structure with and without the substrate: benzene hydroxamine acid (BHA) bound in the active site

M. Gajhede, A. Henriksen, D. J. Schuller and A. T. Smith

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Adaptation to extreme salt environment: the structure of dihydrofolate reductase from Haloferax volcanii

U. Pieper, G. Kapadia, M. Mevarech and O. Herzberg

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X-ray structure analysis of aldehyde reductase from a red yeast

A. Kita, M. Kataoka, K. Yamamoto, S. Shimizu, K. Kita, T. Hashimoto, H. Yamane and K. Miki

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Crystallization and crystallography of the major flavin reductase of Vibrio fischeri

H. Koike, H. Sasaki, S. Zenmo, K. Saigo, M. E. P. Murphy, E. T. Adman and M. Tanokura

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Crystallographic study of D-amino acid oxidase

H. Mizutani, I. Miyahara, K. Hirotsu, C. Setoyama, Y. Nishina, K. Shiga and R. Miura

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Crystallographic studies of lactate monooxygenase (LMO) and old yellow enzyme 2 (OYE2)

Z. Deng, P. A. Karplus and V. Massey

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Structure of the flavoenzyme D-amino acid oxidase

M. Bolognesi, A. Mattevi, M. A. Vanoni, F. Todone and B. Curti

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The catalytic mechanism of superoxide dismutase based on crystallographic studies of the reduced enzyme and inhibitor complexes

K. S. Wilson, M. Ferraroni, P. L. Orioli, W. R. Rypniewski and S. Mangani

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The three-dimensional structure of mouse NAD(P)H: quinone reductase expressed in E. coli

M. A. Bianchet, M. Faig, S. Chen, P. Talalay and L. M. Amzel

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Structure determination of cholesterol oxidase containing covalently bound FAD

K. Q. Yue, N. Croteau and A. Vrielink

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The structure of N-acetylneuraminate lyase in complex with inhibitors: a new sub-family of aldolases

M. C. Lawrence, J. A. R. G. Barbosa, B. J. Smith, N. E. Hall, P. A. Pilling, H. C. Ooi and S. M. Marcuccio

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Crystal structure of pectin lyase B determined by molecular replacement

J. Vitali, B. M. Schick, H. Kester, J. Visser and F. A. Jurnak

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Elucidating the mechanism of tyrosine phenol-lyase

A. Antson, G. Dodson, K. Wilson and T. Demidkina

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Preliminary X-ray structure analysis of ACC deaminase

A. Horiuchi, M. Yao, A. Nakagawa, I. Tanaka and M. Honma

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2.2 Å structure of D84E mutant of porphobilinogen deaminase

N. C. Picken, R. Lambert, S. Awan, P. M. Jordan and S. P. Wood

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Structural study of sesquiterpene cyclases

C. Starks, K. Back, J. Chappell and J. Noel

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Towards the structure of hemagglutinin-neuraminidase from Newcastle disease virus

S. J. Crennell, A. Portner, T. Takimoto, W. G. Laver and G. L. Taylor

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Crystal structures of cyclophilin A complexed with proline-containing dipeptides and tetrapeptide

Y. Zhao and H. Ke

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X-ray structure of gelonin and gelonin–AMP complex

M. V. Hosur, B. Nair, P. Satyamurthy, S. Misquith, A. Surolia and K. K. Kannan

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Structure and interactions of a complex of snake venom toxin and acetylcholinesterase

M. Harel, G. J. Kleywegt, R. B. G. Ravelli, I. Silman and J. L. Sussman

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Insights into the mechanism of Rubisco

T. C. Taylor and I. Andersson

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Flexible assembly of pyruvate decarboxylase tetramers examined by comparison of multiple crystal forms

P. Arjunan, L. Chen, S. Swaminathan, W. Furey, M. Sax, Y. Gao, D. Zhang and F. Jordan

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Crystallographic studies on serralysins

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Structure of an antibiotic deactivating enzyme

L. C. Pederson and H. M. Holden

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Crystal structure of L-2-haloacid dehalogenase from Pseudomonas sp. YL at 2.5 Å resolution

Y. Hata, T. Hisano, T. Fujii, J.-Q. Liu, T. Kurihara, N. Esaki and K. Soda

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Crystallization and preliminary X-ray structure analysis of D-dopachrome tautomerase

H. Sugimoto, A. Nakagawa, I. Tanaka and J. Nishihara

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Crystal structure of the catalytic domain of Pseudomonas aeruginosa exotoxin A complexed with an NAD analogue: implications for the activation process and for ADP-ribosylation

M. Li, F. Dyda, I. Benhar, I. Pastan and D. R. Davies

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Structure and function of ribonucleotide reductase R1 protein

M. Eriksson, S. Ramaswamy, U. Uhlin and H. Eklund

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A detailed study of the active site of Rubisco by X-ray crystallography

A. P. Duff, T. J. Andrews and P. M. G. Curmi

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The very high resolution crystal structure of glucose oxidase from P. amagasakiense. 1200 residues at 1.79 Å resolution

J. Hendle, H.-J. Hecht, H. M. Kalisz and D. Schomburg

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Structure and crystal packing studies of 4-oxalocrotonate tautomerase

A. B. Taylor, C. P. Whitman and M. L. Hackert

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Preliminary crystallographic study of formaldehyde dismutase

A. Yamano, T. Higashi, H. Yanase, N. Kato, H. Moriyama, N. Tanaka and Y. Katsube

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Crystal structure of xylose isomerase from thermophilic bacteria Thermus caldophilus

C. Chang, B. C. Park, D.-S. Lee and S. W. Suh

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Crystallographic studies on the bifunctional pterin-4a-carbinolamine dehydratases from human liver and Pseudomonas aeruginosa

D. Suck, R. Ficner, U. H. Sauer and G. Stier

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Crystal structure of ADP-ribosyl cyclase

C. D. Stout, G. Sridhar Prasad, E. A. Stura, D. E. McRee, D. G. Levitt and H. C. Lee

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Acta Cryst. (1996). A52, C125
doi: 10.1107/S0108767396094160