highlighted articles

This page contains a selection of articles from Crystallography Journals Online that have been highlighted in the IUCr newsletter.

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Acta Cryst. (2009). A65, 300-311 [ doi:10.1107/S0108767309019862 ] Towards the best model for H atoms in experimental charge-density refinement A. A. Hoser, P. M. Dominiak and K. Wozniak Without neutron data, a mixed X-ray multipole refinement (high-order refinement of heavy atoms, low-angle refinement of H atoms and elongation of X–H distances to the average neutron values) supplemented by estimation of anisotropic thermal motion of H atoms gives the best topological and integrated properties of experimental . Topological parameters calculated by using different models of H atoms should not be compared. Standardization of X–H distances to the average neutron data without any additional improvements of ADPs and X–H directions will not supply the correct topological parameters.

Acta Cryst. (2009). B65, 249-268 [ doi:10.1107/S0108768109015614 ] A non-mathematical introduction to the superspace description of modulated structures T. Wagner and A. Schönleber Diffraction patterns of modulated structures cannot be indexed with three integer numbers. The necessity to use four or more indices instead must be understood as a loss of translational symmetry in three dimensions. To restore this periodicity the concept of higher-dimensional space was developed during the second half of the last century. In this paper it is introduced in a strictly non-mathematical way, and the complete structure determination process within this so-called superspace approach is illustrated using the incommensurately modulated crystal structure of a typical organic compound, C₁₉H₂₇NO₃Si.		Missing translational symmetry in the modulated crystal structure of C₁₉H₂₇NO₃Si.

Acta Cryst. (2009). C65, o388-o395 [ doi:10.1107/S0108270109025141 ] Enantiotropic phase transition and twinning in 2,2,3,3,4,4-hexafluoropentane-1,5-diol J.-M. Ha and V. Young Formula: Four forms of C₅H₆F₆O₂ The organic compound 2,2,3,3,4,4-hexafluoropentane-1,5-diol (HFPD) was found to undergo a temperature-dependent phase transition between two closely related triclinic polymorphs. Each of the two phases is twinned with either two or four individuals depending on the temperature cycling history. The molecules form sheets that slide with respect to others during the phase transition. The phase transition is triggered by the natural contraction of the unit cell upon cooling coupled with several unfavorable C–H...F and F...F non-bonded contacts.		The superposition of (012) layers of two forms is presented to illustrate sliding of the layers during the enantiotropic phase transition of HFPD.

Acta Cryst. (2009). D65, 906-912 [ doi:10.1107/S0907444909020927 ] Rotational order-disorder structure of fluorescent protein FP480 S. Pletnev, K. S. Morozova, V. V. Verkhusha and Z. Dauter Acta Cryst. (2009). D65, 966-973 [ doi:10.1107/S0907444909023695 ] Application of general formulas for the correction of a lattice-translocation defect in crystals of a lentiviral integrase in complex with LEDGF S. Hare, P. Cherepanov and J. Wang Acta Cryst. (2009). D65, 980-988 [ doi:10.1107/S0907444909025153 ] Analysis of lattice-translocation disorder in the layered hexagonal structure of carboxysome shell protein CsoS1C Y. Tsai, M. R. Sawaya and T. O. Yeates Three instances are reported of protein crystals exhibiting different kinds of order–disorder phenomena. These types of disorder are distinct from twinning, and might be unfamiliar to macromolecular crystallographers. Hare et al. and Tsai et al. both report crystals containing multiple distinct lattices related by discrete translation vectors, a situation referred to as lattice translocation disorder, while Pletnev et al. describe a different situation in which layers of molecules related by a 90° rotation appear stochastically throughout the crystal. Various treatments are discussed for handling this class of problems.

Acta Cryst. (2009). E65, o1724 [ doi:10.1107/S1600536809024416 ] N³,N⁶,2,5,7-Pentaphenyl-2,5,7-triazabicyclo[2.2.1]heptane-3,6-diamine A. Taheri and S. M. Moosavi A derivative of triazanorbornane has been synthesized and is the first such compound to be fully characterized by X-ray crystallographic analysis. The six-membered diaza ring is in a chair conformation but the bridging aza atom produces ring strain. Despite this, the structure is completely stable due to anomeric interactions in the N–C–N groups.		Displacement ellipsoids drawn at 50% probability level. H atoms are omitted for a clearer view of the norbornane skeleton.

Acta Cryst. (2009). F65, 540-543 [ doi:10.1107/S1744309109014249 ] Structure of AmpC -lactamase (AmpC^D) from an Escherichia coli clinical isolate with a tripeptide deletion (Gly286-Ser287-Asp288) in the H10 helix Y. Yamaguchi, G. Sato, Y. Yamagata, Y. Doi, J. Wachino, Y. Arakawa, K. Matsuda and H. Kurosaki Pathogenic bacteria that produce AmpC -lactamases are recognized as a serious threat because of their consistent resistance to various -lactams. The crystal structure of AmpC -lactamase (AmpC^D) with a tripeptide deletion (Gly286-Ser287-Asp288) from E. coli located in the H10 helix was determined at 1.7 Å resolution. A comparison of the structures in AmpC^D and native AmpC reveals that the deletion of the Gly286-Ser287-Asp288 residues causes the structural change from -helix structure to a more extended loop, which results in an expansion of the binding pocket.		Slabbed view of overall structure superposition of native AmpC -lactamase (red) (PDB code 1KE4) and AmpC^D -lactamase (blue) (PDB code 2ZJ9).

J. Appl. Cryst. (2009). 42, 834-845 [ doi:10.1107/S0021889809023218 ] Experimental and theoretical study of the diffraction properties of various crystals for the realization of a soft gamma-ray Laue lens N. Barrière, J. Rousselle, P. von Ballmoos, N. V. Abrosimov, P. Courtois, P. Bastie, T. Camus, M. Jentschel, V. N. Kurlov, L. Natalucci, G. Roudil, N. Frisch Brejnholt and D. Serre Crystals are the elementary constituents of Laue lenses, an emerging technology of gamma-ray optics working in the 100 keV–1.5 MeV energy range. This paper addresses the current endeavour to the development of efficient crystals for a Laue lens. We have calculated the diffraction efficiency of 35 mosaic crystals (pure or two-component) and among them we present the experimental characterization of Cu and Au. Crystals having curved diffracting planes also enter the scope of this study with measurements of SiGe composition-gradient crystals.		The principle of a Laue lens: a large number of crystal tiles arranged in concentric rings diffract radiation coming from infinity towards a common focus. Depending on the radius of the rings and the d-spacings of the crystals, the energy diffracted by the rings can be the same or overlap to cover a large energy band.

J. Synchrotron Rad. (2009). 16, 562-572 [ doi:10.1107/S0909049509017920 ] Advanced phase-contrast imaging using a grating interferometer S. A. McDonald, F. Marone, C. Hintermüller, G. Mikuljan, C. David, F. Pfeiffer and M. Stampanoni For the same dose imparted to the sample, X-ray phase contrast imaging provides increased contrast and sensitivity compared to conventional absorption based methods. At TOMCAT, the tomographic microscopy beamline of the Swiss Light Source, we implemented a phase-sensitive imaging device based on grating interferometry. The novel instrument, optimized for fast data acquisition and post-processing, enables high-throughput studies of low absorbing materials. A case study (see Figure) focuses on the visualization of morphological structures in a rat brain.		(a) Phase-contrast tomographic reconstruction of a rat brain: the coronal slice has been taken at the level of the substantia nigra. (b) and its inset show a region of interest imaged at a pixel resolution of 3.5 microns.

previously highlighted articles

C. L. Farrow & S. J. L. Billinge (2009). Relationship between the atomic pair distribution function and small-angle scattering: implications for modeling of nanoparticles. Acta Cryst. A65, 232-239.

G. M. Day, T. G. Cooper, A. J. Cruz-Cabeza, K. E. Hejczyk, H. L. Ammon, S. X. M. Boerrigter, J. S. Tan, R. G. Della Valle, E. Venuti, J. Jose, S. R. Gadre, G. R. Desiraju, T. S. Thakur, B. P. van Eijck, J. C. Facelli, V. E. Bazterra, M. B. Ferraro, D. W. M. Hofmann, M. A. Neumann, F. J. J. Leusen, J. Kendrick, S. L. Price, A. J. Misquitta, P. G. Karamertzanis, G. W. A. Welch, H. A. Scheraga, Y. A. Arnautova, M. U. Schmidt, J. van de Streek, A. K. Wolf & B. Schweizer (2009). Significant progress in predicting the crystal structures of small organic molecules - a report on the fourth blind test. Acta Cryst. B65, 107-125.

T. R. Amarante, I. S. Gonçalves & F. A. Almeida Paz (2009). Mo₄(³-allyl)₄Cl₂(OH)₂(CO)₈: the first cubane-type Mo²⁺ organometallic complex with ₃-OH and ₃-Cl bridges. Acta Cryst. C65, m168-m170.

P. M. Dominiak, A. Volkov, A. P. Dominiak, K. N. Jarzembska & P. Coppens (2009). Combining crystallographic information and an aspherical-atom data bank in the evaluation of the electrostatic interaction energy in an enzyme-substrate complex: influenza neuraminidase inhibition. Acta Cryst. D65, 485-499.

M. M. Clark, W. W. Brennessel & P. L. Holland (2009). Bis(⁵-pentamethylcyclopentadienyl)cobalt(II). Acta Cryst. E65, m391.

S. Cameron, V. P. Martini, J. Iulek & W. N. Hunter (2009). Geobacillus stearothermophilus 6-phosphogluconate dehydrogenase complexed with 6-phosphogluconate. Acta Cryst. F65, 450-454.

E. Banachowicz, M. Kozak, A. Patkowski, G. Meier & J. Kohlbrecher (2009). High-pressure small-angle neutron scattering studies of glucose isomerase conformation in solution. J. Appl. Cryst. 42, 461-468.

E. M. Dufresne, S. B. Dierker, Z. Yin & L. Berman (2009). Development of new apertures for coherent X-ray experiments. J. Synchrotron Rad. 16, 358-367.

V. L. Shneerson & D. K. Saldin (2009). Molecular shapes from small-angle X-ray scattering: extension of the theory to higher scattering angles. Acta Cryst. A65, 128-134.

R. E. Dinnebier, B. Hinrichsen, A. Lennie & M. Jansen (2009). High-pressure crystal structure of the non-linear optical compound BiB₃O₆ from two-dimensional powder diffraction data. Acta Cryst. B65, 1-10.

A. L. Thompson, D. J. Watkin, Z. A. Gal, L. Jones, J. Hollinshead, S. F. Jenkinson, G. W. J. Fleet & R. J. Nash (2008). The absolute configuration of 1-epialexine hemihydrate. Acta Cryst. C64, o649-o652.

K. Lakomek, A. Dickmanns, U. Mueller, K. Kollmann, F. Deuschl, A. Berndt, T. Lübke & R. Ficner (2009). De novo sulfur SAD phasing of the lysosomal 66.3 kDa protein from mouse. Acta Cryst. D65, 220-228.

W. Gul, P. Carvalho, A. Galal, M. A. Avery & M. A. El Sohly (2009). 5-{[(3R,5aS,6R,8aS,9R,10S,12R,12aR)-3,6,9-Trimethylperhydro-3,12-epoxy-1,2-dioxepino[4,3-i]isochromen-10-yl]oxymethyl}benzene-1,3-diol. Acta Cryst. E65, o358-o359.

C. E. Nichols, S. Sainsbury, J. Ren, T. S. Walter, A. Verma, D. K. Stammers, N. J. Saunders & R. J. Owens (2009). The structure of NMB1585, a MarR-family regulator from Neisseria meningitidis. Acta Cryst. F65, 204-209.

L. Ehm, F. M. Michel, S. M. Antao, C. D. Martin, P. L. Lee, S. D. Shastri, P. J. Chupas & J. B. Parise (2009). Structural changes in nanocrystalline mackinawite (FeS) at high pressure. J. Appl. Cryst. 42, 15-21.

T. Sato, S. Nozawa, K. Ichiyanagi, A. Tomita, M. Chollet, H. Ichikawa, H. Fujii, S. Adachi & S. - Koshihara (2009). Capturing molecular structural dynamics by 100 ps time-resolved X-ray absorption spectroscopy. J. Synchrotron Rad. 16, 110-115.

T. Weber, A. Simon, H. Mattausch, L. Kienle & O. Oeckler (2008). Reliability of Monte Carlo simulations of disordered structures optimized with evolutionary algorithms exemplified with diffuse scattering from La_0.70(1)(Al_0.14(1)I_0.86(1)). Acta Cryst. A64, 641-653.

L. Elcoro, J. M. Perez-Mato, K. Friese, V. Petrícek, T. Balic-Zunic & L. A. Olsen (2008). Modular crystals as modulated structures: the case of the lillianite homologous series. Acta Cryst. B64, 684-701.

A. L. Hector, M. Jura, W. Levason, G. Reid, S. D. Reid & M. Webster (2008). [{Cp₂(^tBuSe)Nb}₂E] (E = O and Se) with bridging oxide or selenide ligands. Acta Cryst. C64, m321-m323.

T. Beck, A. Krasauskas, T. Gruene & G. M. Sheldrick (2008). A magic triangle for experimental phasing of macromolecules. Acta Cryst. D64, 1179-1182.

S. J. Coles, A. Sengul, O. Kurt & S. Altin (2008). {N,N'-Bis[1-(2-pyridyl)ethylidene]ethane-1,2-diamine-⁴N,N',N'',N'''}bis(trifluoromethanesulfanato-O)copper(II). Acta Cryst. E64, m1435.

M. W. Vetting, J. C. Errey & J. S. Blanchard (2008). Rv0802c from Mycobacterium tuberculosis: the first structure of a succinyltransferase with the GNAT fold. Acta Cryst. F64, 978-985.

I. G. Wood, L. Vocadlo, D. P. Dobson, G. D. Price, A. D. Fortes, F. J. Cooper, J. W. Neale, A. M. Walker, W. G. Marshall, M. G. Tucker, D. J. Francis, H. J. Stone & C. A. McCammon (2008). Thermoelastic properties of magnesiowüstite, (Mg_1-xFe_x)O: determination of the Anderson-Grüneisen parameter by time-of-flight neutron powder diffraction at simultaneous high pressures and temperatures. J. Appl. Cryst. 41, 886-896.

S. Boutet & I. K. Robinson (2008). Coherent X-ray diffractive imaging of protein crystals. J. Synchrotron Rad. 15, 576-583.

P. Munshi, A. Ø. Madsen, M. A. Spackman, S. Larsen & R. Destro (2008). Estimated H-atom anisotropic displacement parameters: a comparison between different methods and with neutron diffraction results. Acta Cryst. A64, 465-475.

Z. F. Weng, W. D. S. Motherwell, F. H. Allen & J. M. Cole (2008). Conformational variability of molecules in different crystal environments: a database study. Acta Cryst. B64, 348-362.

M. Lutz & A. M. M. Schreurs (2008). Was Bijvoet right? Sodium rubidium (+)-tartrate tetrahydrate revisited. Acta Cryst. C64, m296-m299.

C. L. Lawson, S. Dutta, J. D. Westbrook, K. Henrick & H. M. Berman (2008). Representation of viruses in the remediated PDB archive. Acta Cryst. D64, 874-882.

J. M. Chitanda, J. W. Quail & S. R. Foley (2008). N-(2,6-Diisopropylphenyl)formamide. Acta Cryst. E64, o1728.

R. Gu, M. Li, C.-C. Su, F. Long, M. D. Routh, F. Yang, G. McDermott & E. W. Yu (2008). Conformational change of the AcrR regulator reveals a possible mechanism of induction. Acta Cryst. F64, 584-588.

J. J. Lovelace, C. R. Murphy, L. Daniels, K. Narayan, C. E. Schutt, U. Lindberg, C. Svensson & G. E. O. Borgstahl (2008). Protein crystals can be incommensurately modulated. J. Appl. Cryst. 41, 600-605.

J. Chaboy, M. Á. Laguna-Marco, C. Piquer, R. Boada, H. Maruyama & N. Kawamura (2008). Disentanglement of magnetic contributions in multi-component systems by using X-ray magnetic circular dichroism at a single absorption edge. J. Synchrotron Rad. 15, 440-448.

S. J. Fisher & J. R. Helliwell (2008). An investigation into structural changes due to deuteration. Acta Cryst. A64, 359-367.

J. B. van Mechelen, R. Peschar & H. Schenk (2008). Structures of mono-unsaturated triacylglycerols. III. The -2 polymorphs of trans-mono-unsaturated triacylglycerols and related fully saturated triacylglycerols. Acta Cryst. B64, 240-248.

J. B. van Mechelen, R. Peschar & H. Schenk (2008). Structures of mono-unsaturated triacylglycerols. IV. The highest melting '-2 polymorphs of trans-mono-unsaturated triacylglycerols and related saturated TAGs and their polymorphic stability. Acta Cryst. B64, 249-259.

W. T. A. Harrison (2008). Two scandium-biuret complexes: [Sc(C₂H₅N₃O₂)(H₂O)₅]Cl₃·H₂O and [Sc(C₂H₅N₃O₂)₄](NO₃)₃. Acta Cryst. C64, m205-m208.

B. Guillot, C. Jelsch, A. Podjarny & C. Lecomte (2008). Charge-density analysis of a protein structure at subatomic resolution: the human aldose reductase case. Acta Cryst. D64, 567-588.

I. Y. H. Chan, R. Bishop, D. C. Craig, M. L. Scudder & W. Yue (2008). 8-Methyl-5-methylene-2-oxotricyclo[5.3.1.1^3,9]dodecan-endo-8-ol. Acta Cryst. E64, o841.

C. Mueller-Dieckmann, S. Kernstock, J. Mueller-Dieckmann, M. S. Weiss & F. Koch-Nolte (2008). Structure of mouse ADP-ribosylhydrolase 3 (mARH3). Acta Cryst. F64, 156-162.

Y. I. Nesterets & S. W. Wilkins (2008). Evaluation of the focusing performance of bent Laue crystals using wave-optical theory. J. Appl. Cryst. 41, 237-248.

H. H. Harris, S. Vogt, H. Eastgate, D. G. Legnini, B. Hornberger, Z. Cai, B. Lai & P. A. Lay (2008). Migration of mercury from dental amalgam through human teeth. J. Synchrotron Rad. 15, 123-128.

C. J. Gilmore, W. Dong & D. L. Dorset (2008). Solving the crystal structures of zeolites using electron diffraction data. I. The use of potential-density histograms. Acta Cryst. A64, 284-294.

C. J. Gilmore, W. Dong & D. L. Dorset (2008). Solving the crystal structures of zeolites using electron diffraction data. II. Density-building functions. Acta Cryst. A64, 295-302.

A. Arakcheeva & G. Chapuis (2008). Capabilities and limitations of a (3 + d)-dimensional incommensurately modulated structure as a model for the derivation of an extended family of compounds: example of the scheelite-like structures. Acta Cryst. B64, 12-25.

P. Thuéry (2008). One-dimensional uranium-organic framework in catena-poly[[di-₂-hydroxido-bis[dioxouranium(VI)]]-di-₂-2-pyridylacetato-³O,N:O';³O:O',N]. Acta Cryst. C64, m50-m52.

R. Moukhametzianov, M. Burghammer, P. C. Edwards, S. Petitdemange, D. Popov, M. Fransen, G. McMullan, G. F. X. Schertler & C. Riekel (2008). Protein crystallography with a micrometre-sized synchrotron-radiation beam. Acta Cryst. D64, 158-166.

G. A. Boyle, T. Govender, H. G. Kruger & G. E. M. Maguire (2008). 8-(Biphenyl-4-yl)-8-hydroxypentacyclo[5.4.0.0^2,6.0^3,10.0^5,9]undecan-11-one ethylene ketal. Acta Cryst. E64, o283.

Y. Wada, H. Tanaka, E. Yamashita, C. Kubo, T. Ichiki-Uehara, E. Nakazono-Nagaoka, T. Omura & T. Tsukihara (2008). The structure of melon necrotic spot virus determined at 2.8 Å resolution. Acta Cryst. F64, 8-13.

P. Colombi, D. K. Agnihotri, V. E. Asadchikov, E. Bontempi, D. K. Bowen, C. H. Chang, L. E. Depero, M. Farnworth, T. Fujimoto, A. Gibaud, M. Jergel, M. Krumrey, T. A. Lafford, A. Lamperti, T. Ma, R. J. Matyi, M. Meduna, S. Milita, K. Sakurai, L. Shabel'nikov, A. Ulyanenkov, A. Van der Lee & C. Wiemer (2008). Reproducibility in X-ray reflectometry: results from the first world-wide round-robin experiment. J. Appl. Cryst. 41, 143-152.

K. Krug, L. Porra, P. Coan, A. Wallert, J. Dik, A. Coerdt, A. Bravin, M. Elyyan, P. Reischig, L. Helfen & T. Baumbach (2008). Relics in medieval altarpieces? Combining X-ray tomographic, laminographic and phase-contrast imaging to visualize thin organic objects in paintings. J. Synchrotron Rad. 15, 55-61.

A. Kudlicki, M. Rowicka & Z. Otwinowski (2007). The crystallographic fast Fourier transform. Recursive symmetry reduction. Acta Cryst. A63, 465-480.

C. Buchsbaum & M. U. Schmidt (2007). Rietveld refinement of a wrong crystal structure. Acta Cryst. B63, 926-932.

U. Böhme & I. C. Foehn (2007). Two modifications of a five-coordinate silicon complex. Acta Cryst. C63, o613-o616.

I. Usón, C. E. M. Stevenson, D. M. Lawson & G. M. Sheldrick (2007). Structure determination of the O-methyltransferase NovP using the `free lunch algorithm' as implemented in SHELXE. Acta Cryst. D63, 1069-1074.

M. D. H. Bhuiyan, P. Jensen & A. C. Try (2007). 2,8-Dimethoxy-4,10-dimethyl-1,3,7,9-tetranitro-6H,12H-5,11-methanodibenzo[b,f][1,5]diazocine. Acta Cryst. E63, o4393.

H. Ghadbane, A. K. Brown, L. Kremer, G. S. Besra & K. Fütterer (2007). Structure of Mycobacterium tuberculosis mtFabD, a malonyl-CoA:acyl carrier protein transacylase (MCAT). Acta Cryst. F63, 831-835.

C. Cayron (2007). ARPGE: a computer program to automatically reconstruct the parent grains from electron backscatter diffraction data. J. Appl. Cryst. 40, 1183-1188.

I. A. Vartanyants, I. K. Robinson, I. McNulty, C. David, P. Wochner & Th. Tschentscher (2007). Coherent X-ray scattering and lensless imaging at the European XFEL Facility. J. Synchrotron Rad. 14, 453-470.

O. Bunk, A. Diaz, F. Pfeiffer, C. David, B. Schmitt, D. K. Satapathy & J. F. van der Veen (2007). Diffractive imaging for periodic samples: retrieving one-dimensional concentration profiles across microfluidic channels. Acta Cryst. A63, 306-314.

A. W. S. Johnson (2007). Chiral determination: direct interpretation of convergent-beam electron diffraction patterns using the series expansion of Cowley and Moodie. Acta Cryst. B63, 511-520.

M. Dennehy, O. V. Quinzani & R. A. Burrow (2007). Poly[(₃-1,1-dioxo-1,2-benzoisothiazole-3-thiolato-³N:S³:S³)silver(I)]. Acta Cryst. C63, m395-m397.

E. N. Brown & S. Ramaswamy (2007). Quality of protein crystal structures. Acta Cryst. D63, 941-950.

K. Yamada, D. Hashizume, T. Shimizu & S. Yokoyama (2007). L-Asparagine. Acta Cryst. E63, o3802-o3803.

W. S. Tan, I. W. McNae, K. L. Ho & M. D. Walkinshaw (2007). Crystallization and X-ray analysis of the T = 4 particle of hepatitis B capsid protein with an N-terminal extension. Acta Cryst. F63, 642-647.

N. A. Grigoryeva, S. V. Grigoriev, H. Eckerlebe, A. A. Eliseev, A. V. Lukashin & K. S. Napolskii (2007). Polarized small-angle neutron scattering study of two-dimensional spatially ordered systems of nickel nanowires. J. Appl. Cryst. 40, s532-s536.

G. A. Johansson, T. Tyliszczak, G. E. Mitchell, M. H. Keefe & A. P. Hitchcock (2007). Three-dimensional chemical mapping by scanning transmission X-ray spectromicroscopy. J. Synchrotron Rad. 14, 395-402.

H. D. Flack & U. Shmueli (2007). The mean-square Friedel intensity difference in P1 with a centrosymmetric substructure. Acta Cryst. A63, 257-265.

A. Vegas & V. García-Baonza (2007). Pseudoatoms and preferred skeletons in crystals. Acta Cryst. B63, 339-345.

G. J. Perpétuo & J. Janczak (2007). 2,4,6-Triamino-1,3,5-triazine-1H-isoindole-1,3(2H)-dione (1/3). Acta Cryst. C63, o301-o302.

R. M. Keegan & M. D. Winn (2007). Automated search-model discovery and preparation for structure solution by molecular replacement. Acta Cryst. D63, 447-457.

C. J. McAdam, B. H. Robinson & J. Simpson (2007). 11-Bromo-1-ferrocenylundecan-1-one. Acta Cryst. E63, m1362.

T. K. Nielsen, C. Hildmann, D. Riester, D. Wegener, A. Schwienhorst & R. Ficner (2007). Complex structure of a bacterial class 2 histone deacetylase homologue with a trifluoromethylketone inhibitor. Acta Cryst. F63, 270-273.

M. Servidori (2007). Determination by high-resolution X-ray diffraction of shape, size and lateral separation of buried empty channels in silicon-on-nothing architectures. J. Appl. Cryst. 40, 338-343.

A. Plech, V. Kotaidis, K. Istomin & M. Wulff (2007). Small-angle pump-probe studies of photoexcited nanoparticles. J. Synchrotron Rad. 14, 288-294.

B. Zarychta, V. Pichon-Pesme, B. Guillot, C. Lecomte & C. Jelsch (2007). On the application of an experimental multipolar pseudo-atom library for accurate refinement of small-molecule and protein crystal structures. Acta Cryst. A63, 108-125.

P. H. J. Mercier, Z. Dong, T. Baikie, Y. Le Page, T. J. White, P. S. Whitfield & L. D. Mitchel (2007). Ab initio constrained crystal-chemical Rietveld refinement of Ca₁₀(V_xP_1 - xO₄)₆F₂ apatites. Acta Cryst. B63, 37-48.

K. Ravikumar & B. Sridhar (2007). Dorzolamide hydrochloride: an antiglaucoma agent. Acta Cryst. C63, o108-o110.

S. B. Larson, J. S. Day, R. Cudney & A. McPherson (2007). A novel strategy for the crystallization of proteins: X-ray diffraction validation. Acta Cryst. D63, 310-318.

I. Novak & D. Li (2007). 1,2,3-Triiodobenzene. Acta Cryst. E63, o438-o439.

C. Meier, L. G. Carter, G. Winter, R. J. Owens, D. I. Stuart & R. M. Esnouf (2007). Structure of 5-formyltetrahydrofolate cyclo-ligase from Bacillus anthracis (BA4489). Acta Cryst. F63, 168-172.

W. Wagermaier, H. S. Gupta, A. Gourrier, O. Paris, P. Roschger, M. Burghammer, C. Riekel & P. Fratzl (2007). Scanning texture analysis of lamellar bone using microbeam synchrotron X-ray radiation. J. Appl. Cryst. 40, 115-120.

J. Wang, H. D. H. Stöver, A. P. Hitchcock & T. Tyliszczak (2007). Chemically selective soft X-ray patterning of polymers. J. Synchrotron Rad. 14, 181-190.

R. Colella & Q. Shen (2006). Resonant scattering and multiple Bragg X-ray diffraction in LaMnO₃; a classical view. Acta Cryst. A62, 459-462.

W. I. F. David, R. M. Ibberson, S. F. J. Cox & P. T. Wood (2006). Order-disorder transition in monoclinic sulfur: a precise structural study by high-resolution neutron powder diffraction. Acta Cryst. B62, 953-959.

H. Yuge, T. K. Miyamoto, T. Kikuchi & Y. Iwasaki (2006). The first metalloporphyrin dimer linked by a bridging phenylenedicarbene ligand. Acta Cryst. C62, m594-m596.

T. Petrova, S. Ginell, A. Mitschler, I. Hazemann, T. Schneider, A. Cousido, V. Y. Lunin, A. Joachimiak & A. Podjarny (2006). Ultrahigh-resolution study of protein atomic displacement parameters at cryotemperatures obtained with a helium cryostat. Acta Cryst. D62, 1535-1544.

K. Molcanov, B. Kojic-Prodic, N. Basaric & K. Mlinaric-Majerski (2006). 3-Acetamidoadamantane-1-carboxylic acid. Acta Cryst. E62, o5406-o5408.

F. Wang, X. - Liu, H. Li, K. - Liang, J. N. Miner, M. Hong, E. A. Kallel, A. van Oeveren, L. Zhi & T. Jiang (2006). Structure of the ligand-binding domain (LBD) of human androgen receptor in complex with a selective modulator LGD2226. Acta Cryst. F62, 1067-1071.

M. Warkentin, V. Berejnov, N. S. Husseini & R. E. Thorne (2006). Hyperquenching for protein cryocrystallography. J. Appl. Cryst. 39, 805-811.

F. Livet, F. Bley, F. Ehrburger-Dolle, I. Morfin, E. Geissler & M. Sutton (2006). X-ray intensity fluctuation spectroscopy by heterodyne detection. J. Synchrotron Rad. 13, 453-458.

A. Janner (2006). Towards a classification of icosahedral viruses in terms of indexed polyhedra. Acta Cryst. A62, 319-330.

A. E. Whitten & M. A. Spackman (2006). Anisotropic displacement parameters for H atoms using an ONIOM approach. Acta Cryst. B62, 875-888.

R. Eisenberg & W. W. Brennessel (2006). Redetermination of the trigonal prismatic complex tris(cis-1,2-diphenylethylene-1,2-dithiolato)rhenium. Acta Cryst. C62, m464-m466.

I. M. Berry, O. Dym, R. M. Esnouf, K. Harlos, R. Meged, A. Perrakis, J. L. Sussman, T. S. Walter, J. Wilson & A. Messerschmidt (2006). SPINE high-throughput crystallization, crystal imaging and recognition techniques: current state, performance analysis, new technologies and future aspects. Acta Cryst. D62, 1137-1149.

F. Li, H.-D. Yin, J. Zhai & D.-Q. Wang (2006). Tris(N,N-dibenzylcarbamato-²S,S')bismuth(III). Acta Cryst. E62, m2552-m2554.

C. R. Faehnle, X. Liu, A. Pavlovsky & R. E. Viola (2006). The initial step in the archaeal aspartate biosynthetic pathway catalyzed by a monofunctional aspartokinase. Acta Cryst. F62, 962-966.

I. M. Kötschau & H. W. Schock (2006). Compositional depth profiling of polycrystalline thin films by grazing-incidence X-ray diffraction. J. Appl. Cryst. 39, 683-696.

K. Uesugi, T. Sera & N. Yagi (2006). Fast tomography using quasi-monochromatic undulator radiation. J. Synchrotron Rad. 13, 403-407.

P. Thibault, V. Elser, C. Jacobsen, D. Shapiro & D. Sayre (2006). Reconstruction of a yeast cell from X-ray diffraction data. Acta Cryst. A62, 248-261.

P. W. Barnes, M. W. Lufaso & P. M. Woodward (2006). Structure determination of A₂M³⁺TaO₆ and A₂M³⁺NbO₆ ordered perovskites: octahedral tilting and pseudosymmetry. Acta Cryst. B62, 384-396.

M. W. Lufaso, P. W. Barnes & P. M. Woodward (2006). Structure prediction of ordered and disordered multiple octahedral cation perovskites using SPuDS. Acta Cryst. B62, 397-410.

F. Geng, G.-H. Han & B.-Z. Lin (2006). Bis(iminodiethylenediammonium) di-₅-hydrogenphosphato-pentamolybdate(VI) tetrahydrate. Acta Cryst. C62, m355-m357.

K. Cowtan (2006). The Buccaneer software for automated model building. 1. Tracing protein chains. Acta Cryst. D62, 1002-1011.

L. R. Whiteaker, U. Pal Chaudhuri, D. R. Powell & R. P. Houser (2006). 2,2,2-Triphenyl-N-(2-pyridylmethyl)acetamide. Acta Cryst. E62, o3339-o3340.

B. K. Biswal, K. Au, M. M. Cherney, C. Garen & M. N. G. James (2006). The molecular structure of Rv2074, a probable pyridoxine 5'-phosphate oxidase from Mycobacterium tuberculosis, at 1.6 Å resolution. Acta Cryst. F62, 735-742.

N. Menou, Ch. Muller, L. Goux, R. Barrett, J. G. Lisoni, M. Schwitters & D. J. Wouters (2006). Microstructural analysis of integrated pin-shaped two-dimensional and three-dimensional ferroelectric capacitors from micro-focused synchrotron X-ray techniques. J. Appl. Cryst. 39, 376-384.

J. Wong, E. M. Larson, P. A. Waide & R. Frahm (2006). Combustion front dynamics in the combustion synthesis of refractory metal carbides and di-borides using time-resolved X-ray diffraction. J. Synchrotron Rad. 13, 326-335.

S. Gorfman, V. Tsirelson, A. Pucher, W. Morgenroth & U. Pietsch (2006). X-ray diffraction by a crystal in a permanent external electric field: electric-field-induced structural response in -GaPO₄. Acta Cryst. A62, 1-10.

I. Turowska-Tyrk, E. Trzop, J. R. Scheffer & S. Chen (2006). Monitoring structural transformations in crystals. 8. Monitoring molecules and a reaction center during a solid-state Yang photocyclization. Acta Cryst. B62, 128-134.

K. Stahl, J. Oddershede, H. Preikschat, E. Fischer & J. S. Bennekou (2006). Ammonium 1-hydroxy-2-(2-pyridinio)ethane-1,1-diyldiphosphonate dihydrate and potassium 1-hydroxy-2-(2-pyridinio)ethane-1,1-diyldiphosphonate dihydrate. Acta Cryst. C62, m112-m115.

X. Vernede, B. Lavault, J. Ohana, D. Nurizzo, J. Joly, L. Jacquamet, F. Felisaz, F. Cipriani & D. Bourgeois (2006). UV laser-excited fluorescence as a tool for the visualization of protein crystals mounted in loops. Acta Cryst. D62, 253-261.

M. Weil (2006). Ammonium hydrogenselenate(IV). Acta Cryst. E62, i38-i40.

M. A. Holmes, F. S. Buckner, W. C. Van Voorhis, C. Mehlin, E. Boni, T. N. Earnest, G. DeTitta, J. Luft, A. Lauricella, L. Anderson, O. Kalyuzhniy, F. Zucker, L. W. Schoenfeld, W. G. J. Hol & E. A. Merritt (2006). Structure of the conserved hypothetical protein MAL13P1.257 from Plasmodium falciparum. Acta Cryst. F62, 180-185.

P. Scardi & M. Leoni (2006). Line profile analysis: pattern modelling versus profile fitting. J. Appl. Cryst. 39, 24-31.

S. Boutet & I. K. Robinson (2006). Radiation driven collapse of protein crystals. J. Synchrotron Rad. 13, 1-7.

A. Celik-Aktas, J.-M. Zuo, J. F. Stubbins, C. Tang & Y. Bando (2005). Double-helix structure in multiwall boron nitride nanotubes. Acta Cryst. A61, 533-541.

P. H. J. Mercier, Y. Le Page, P. S. Whitfield, L. D. Mitchell, I. J. Davidson & T. J. White (2005). Geometrical parameterization of the crystal chemistry of P6₃/m apatites: comparison with experimental data and ab initio results. Acta Cryst. B61, 635-655.

I. A. Guzei, R. W. McGaff & H. M. Kieler (2005). Why magnesium is five-coordinate in methanol(phthalocyaninato)magnesium(II). Acta Cryst. C61, m472-m475.

Y. Jia-xing, M. M. Woolfson, K. S. Wilson & E. J. Dodson (2005). A modified ACORN to solve protein structures at resolutions of 1.7 Å or better. Acta Cryst. D61, 1465-1475.

G. S. Nichol & W. Clegg (2005). Violuric acid monohydrate: a definitive redetermination at 150 K. Acta Cryst. E61, o3788-o3790.

C. Zhan, E. V. Fedorov, W. Shi, U. A. Ramagopal, R. Thirumuruhan, B. A. Manjasetty, S. C. Almo, A. Fiser, M. R. Chance & A. A. Fedorov (2005). The ybeY protein from Escherichia coli is a metalloprotein. Acta Cryst. F61, 959-963.

A. N. Ozerin, D. I. Svergun, V. V. Volkov, A. I. Kuklin, V. I. Gordelyi, A. Kh. Islamov, L. A. Ozerina & D. S. Zavorotnyuk (2005). The spatial structure of dendritic macromolecules. J. Appl. Cryst. 38, 996-1003.

A. Madsen, T. Seydel, M. Tolan & G. Grübel (2005). Grazing-incidence scattering of coherent X-rays from a liquid surface. J. Synchrotron Rad. 12, 786-794.

D. L. Dorset, W. J. Roth & C. J. Gilmore (2005). Electron crystallography of zeolites - the MWW family as a test of direct 3D structure determination. Acta Cryst. A61, 516-527.

K. Lukaszewicz, A. Pietraszko & M. Kucharska (2005). Diffuse scattering and ordering in the short-range modulated paraelectric phase of sodium nitrite, NaNO₂. Acta Cryst. B61, 473-480.

G. J. Gainsford & T. Kemmitt (2005). catena-Poly[sodium(I)--tetraethoxyborato]. Acta Cryst. C61, m417-m418.

I. Hazemann, M. T. Dauvergne, M. P. Blakeley, F. Meilleur, M. Haertlein, A. Van Dorsselaer, A. Mitschler, D. A. A. Myles & A. Podjarny (2005). High-resolution neutron protein crystallography with radically small crystal volumes: application of perdeuteration to human aldose reductase. Acta Cryst. D61, 1413-1417.

K. Ravikumar & B. Sridhar (2005). Ezetimibe monohydrate. Acta Cryst. E61, o2907-o2909.

E. Bitto, C. A. Bingman, H. Robinson, S. T. M. Allard, G. E. Wesenberg & G. N. Phillips Jr (2005). The structure at 2.5 Å resolution of human basophilic leukemia-expressed protein BLES03. Acta Cryst. F61, 812-817.

M.-H. Kim & C. J. Glinka (2005). Application of in situ vapor sorption small-angle neutron scattering (SANS) to semicrystalline polymers: vapor pathway and structure evolution in semicrystalline linear polyethylene. J. Appl. Cryst. 38, 734-739.

Y. Hayashi, N. Tsukuda, E. Kuramoto, Y. Tanaka & T. Ishikawa (2005). Determination of the dynamic deformation tensor by time-resolved triple-crystal diffractometry. J. Synchrotron Rad. 12, 685-689.

G. Oszlányi & A. Süto (2005). Ab initio structure solution by charge flipping. II. Use of weak reflections. Acta Cryst. A61, 147-152.

R. de Gelder & A. Janner (2005). Remarkable features in lattice-parameter ratios of crystals. I. Orthorhombic, tetragonal and hexagonal crystals. Acta Cryst. B61, 287-295.

R. de Gelder & A. Janner (2005). Remarkable features in lattice-parameter ratios of crystals. II. Monoclinic and triclinic crystals. Acta Cryst. B61, 296-303.

M. Lutz, A. L. Spek, B. C. van der Wiel & C. A. van Walree (2005). Pseudomerohedrally twinned crystal structure of 2,3-diphenylbuta-1,3-diene. Acta Cryst. C61, o300-o302.

M. E. Than, S. Henrich, G. P. Bourenkov, H. D. Bartunik, R. Huber & W. Bode (2005). The endoproteinase furin contains two essential Ca²⁺ ions stabilizing its N-terminus and the unique S1 specificity pocket. Acta Cryst. D61, 505-512.

H. Nakazawa, M. Itazaki & M. Owaribe (2005). Chloropyridinebis[tricarbonyl(⁵-cyclopentadienyl)tungstenio]indium. Acta Cryst. E61, m945-m946.

T. O'Brien, B. T. Fahr, M. M. Sopko, J. W. Lam, N. D. Waal, B. C. Raimundo, H. E. Purkey, P. Pham & M. J. Romanowski (2005). Structural analysis of caspase-1 inhibitors derived from Tethering. Acta Cryst. F61, 451-458.

K. M. Entwistle, S. J. Eichhorn & N. Navaranjan (2005). The derivation of the cellulose microfibril angle by small-angle X-ray scattering from structurally characterized softwood cell-wall populations. J. Appl. Cryst. 38, 505-511.

R. J. Hemley, H.-K. Mao & V. V. Struzhkin (2005). Synchrotron radiation and high pressure: new light on materials under extreme conditions. J. Synchrotron Rad. 12, 135-154.

R. Moret (2005). Structures, phase transitions and orientational properties of the C₆₀ monomer and polymers. Acta Cryst. A61, 62-76.

E. L. Willighagen, R. Wehrens, P. Verwer, R. de Gelder & L. M. C. Buydens (2005). Method for the computational comparison of crystal structures. Acta Cryst. B61, 29-36.

P. Angaridis, F. A. Cotton, C. A. Murillo & X.-P. Wang (2005). A paramagnetic precursor for polymeric supramolecular assemblies based on multiply bonded dimetal units: -acetato-acetonitriletris(-N,N'-diphenylformamidinato)diruthenium tetrafluoroborate dichloromethane hemisolvate. Acta Cryst. C61, m71-m73.

R. L. Owen & E. Garman (2005). A new method for predetermining the diffraction quality of protein crystals: using SOAP as a selection tool. Acta Cryst. D61, 130-140.

H. S. Yathirajan, B. Nagaraj, P. Nagaraja & M. Bolte (2005). Sildenafil citrate monohydrate. Acta Cryst. E61, o489-o491.

P. Stefankova, J. Maderova, I. Barak, M. Kollarova & Z. Otwinowski (2005). Expression, purification and X-ray crystallographic analysis of thioredoxin from Streptomyces coelicolor. Acta Cryst. F61, 164-168.

D. Lübbert, C. Ferrari, P. Mikulík, P. Pernot, L. Helfen, N. Verdi, D. Korytár & T. Baumbach (2005). Distribution and Burgers vectors of dislocations in semiconductor wafers investigated by rocking-curve imaging. J. Appl. Cryst. 38, 91-96.

M. Haumann, C. Müller, P. Liebisch, T. Neisius & H. Dau (2005). A novel BioXAS technique with sub-millisecond time resolution to track oxidation state and structural changes at biological metal centers. J. Synchrotron Rad. 12, 35-44.

L. Palatinus (2004). Ab initio determination of incommensurately modulated structures by charge flipping in superspace. Acta Cryst. A60, 604-610.

C. J. Howard & H. T. Stokes (2004). Octahedral tilting in cation-ordered perovskites - a group-theoretical analysis. Acta Cryst. B60, 674-684.

V. Langer, L Smrcok & Y. Masuda (2004). Pseudo-merohedrally twinned praseodymium hexacyanoferrate(III) tetrahydrate. Acta Cryst. C60, i104-i106.

P. Emsley & K. Cowtan (2004). Coot: model-building tools for molecular graphics. Acta Cryst. D60, 2126-2132.

A. B. Charette, C. Legault & F. Bélanger-Gariépy (2004). 3,3-Pentamethylenediaziridine. Acta Cryst. E60, o1921-o1922.

S. J. Holton, J. Dairou, J. Sandy, F. Rodrigues-Lima, J.-M. Dupret, M. E. M. Noble & E. Sim (2005). Structure of Mesorhizobium loti arylamine N-acetyltransferase 1. Acta Cryst. F61, 14-16.

A. Steuwer, J. R. Santisteban, M. Turski, P. J. Withers & T. Buslaps (2004). High-resolution strain mapping in bulk samples using full-profile analysis of energy-dispersive synchrotron X-ray diffraction data. J. Appl. Cryst. 37, 883-889.

S. Kuwamoto, S. Akiyama & T. Fujisawa (2004). Radiation damage to a protein solution, detected by synchrotron X-ray small-angle scattering: dose-related considerations and suppression by cryoprotectants. J. Synchrotron Rad. 11, 462-468.

R. D. Poulsen, A. Bentien, T. Graber & B. B. Iversen (2004). Synchrotron charge-density studies in materials chemistry: 16 K X-ray charge density of a new magnetic metal-organic framework material, [Mn₂(C₈H₄O₄)₂(C₃H₇NO)₂]. Acta Cryst. A60, 382-389.

C. H. Görbitz (2004). A crystallographic titration of the dipeptide L-isoleucyl-L-isoleucine. Acta Cryst. B60, 569-577.

J. Fábry, M. Dusek, K. Fejfarová, R. Krupková, P. Vanek & I. Nemec (2004). Two phases of bis(tetraethylammonium) di--chloro-bis[dichloropalladium(II)]. Acta Cryst. C60, m426-m430.

L. Urzhumtseva, N. Lunina, A. Fokine, J.-P. Samama, V. Y. Lunin & A. Urzhumtsev (2004). Ab initio phasing based on topological restraints: automated determination of the space group and the number of molecules in the unit cell. Acta Cryst. D60, 1519-1526.

A. Decken, C. D. Craig & F. Bottomley (2004). -Diphenylphosphido--hydrido-bis[carbonyl(⁵-cyclopentadienyl)iron(II)]. Acta Cryst. E60, m1284-m1285.

W. M. Gibson, A. J. Schultz, J. W. Richardson, J. M. Carpenter, D. F. R. Mildner, H. H. Chen-Mayer, M. E. Miller, E. R. Maxey & R. Youngman (2004). Convergent-beam neutron crystallography. J. Appl. Cryst. 37, 778-785.

Q. Shen, I. Bazarov & P. Thibault (2004). Diffractive imaging of nonperiodic materials with future coherent X-ray sources. J. Synchrotron Rad. 11, 432-438.

B. W. Reed, R. W. Minich, R. E. Rudd & M. Kumar (2004). The structure of the cubic coincident site lattice rotation group. Acta Cryst. A60, 263-277.

L. Palatinus, M. Amami & S. van Smaalen (2004). Structure of incommensurate ammonium tetrafluoroberyllate studied by structure refinements and the maximum entropy method. Acta Cryst. B60, 127-137.

C. Lee & W. T. A. Harrison (2004). The catena-arsenite chain anion, [AsO₂]_n^n-: (H₃NCH₂CH₂NH₃)_0.5[AsO₂] and NaAsO₂ (revisited). Acta Cryst. C60, m215-m218.

K. A. Kantardjieff, C.-Y. Kim, C. Naranjo, G. S. Waldo, T. Lekin, B. W. Segelke, A. Zemla, M. S. Park, T. C. Terwilliger & B. Rupp (2004). Mycobacterium tuberculosis RmlC epimerase (Rv3465): a promising drug-target structure in the rhamnose pathway. Acta Cryst. D60, 895-902.

J. R. Deschamps, D. Parrish, N. T. Zaveri & F. Jiang (2004). 1-[1-(trans-4-Isopropylcyclohexyl)piperidin-4-yl]indolin-2-one, one of a novel series of nociceptin receptor ligands. Acta Cryst. E60, o791-o792.

B. J. Campbell, T. R. Welberry, R. W. Broach, H. Hong & A. K. Cheetham (2004). Elucidation of zeolite microstructure by synchrotron X-ray diffuse scattering. J. Appl. Cryst. 37, 187-192.

A. Haznar, G. van der Laan, S. P. Collins, C. A. F. Vaz, J. A. C. Bland & S. S. Dhesi (2004). Soft X-ray resonant magnetic scattering from a Ni layer with modulated magnetic anisotropy. J. Synchrotron Rad. 11, 254-260.

W. Jauch, M. Reehuis & A. J. Schultz (2004). -ray and neutron diffraction studies of CoF₂: magnetostriction, electron density and magnetic moments. Acta Cryst. A60, 51-57.

R. J. Angel, U. Bismayer & W. G. Marshall (2004). Local and long-range order in ferroelastic lead phosphate at high pressure. Acta Cryst. B60, 1-9.

V. A. Tafeenko, R. Peschar, O. V. Kaukova, H. Schenk & L. A. Aslanov (2004). N,N-Dimethylanilinium 3-cyano-4-(dicyanomethylene)-5-oxo-4,5-dihydro-1H-pyrrol-2-olate. Acta Cryst. C60, o62-o64.

J. Czepas, Y. Devedjiev, D. Krowarsch, U. Derewenda, J. Otlewski & Z. S. Derewenda (2004). The impact of LysArg surface mutations on the crystallization of the globular domain of RhoGDI. Acta Cryst. D60, 275-280.

I. Wawrzycka-Gorczyca, A. E. Koziol, M. Glice & J. Cybulski (2004). Polymorphic form II of 2-methyl-4-(4-methyl-1-piperazinyl)-10H-thieno[2,3-b][1,5]benzodiazepine. Acta Cryst. E60, o66-o68.

I. A. Schelokov, D. V. Roshchupkin, D. V. Irzhak & R. Tucoulou (2004). Dynamical theory for calculations of X-ray spectra from crystals modulated by surface acoustic waves. J. Appl. Cryst. 37, 52-61.

C. Riekel (2004). Recent developments in microdiffraction on protein crystals. J. Synchrotron Rad. 11, 4-6.

X. D. Zou, Z. M. Mo, S. Hovmöller, X. Z. Li & K. H. Kuo (2003). Three-dimensional reconstruction of the -AlCrFe phase by electron crystallography. Acta Cryst. A59, 526-539.

E. Pidcock, W. D. S. Motherwell & J. C. Cole (2003). A database survey of molecular and crystallographic symmetry. Acta Cryst. B59, 634-640.

J.-F. Ma, J. Yang & J.-F. Liu (2003). A novel Cd^II coordination polymer with 1,1'-(1,4-butanediyl)diimidazole. Acta Cryst. C59, m482-m483.

C. Yang, J. W. Pflugrath, D. A. Courville, C. N. Stence & J. D. Ferrara (2003). Away from the edge: SAD phasing from the sulfur anomalous signal measured in-house with chromium radiation. Acta Cryst. D59, 1943-1957.

E. Herdtweck, M. Muehlhofer & T. Strassner (2003). Dibromo(1,1'-dimethyl-3,3'-methylenediimidazoline-2,2'-diylidene)palladium(II). Acta Cryst. E59, m970-m971.

H. J. Bunge, L. Wcislak, H. Klein, U. Garbe & J. R. Schneider (2003). Texture and microstructure imaging in six dimensions with high-energy synchrotron radiation. J. Appl. Cryst. 36, 1240-1255.

I. A. Vartanyants & I. K. Robinson (2003). Imaging of quantum array structures with coherent and partially coherent diffraction. J. Synchrotron Rad. 10, 409-415.

A. Olczak, M. Cianci, Q. Hao, P. J. Rizkallah, J. Raftery & J. R. Helliwell (2003). S-SWAT (softer single-wavelength anomalous technique): potential in high-throughput protein crystallography. Acta Cryst. A59, 327-334.

M. Marchivie, P. Guionneau, J.-F. Létard & D. Chasseau (2003). Towards direct correlations between spin-crossover and structural features in iron(II) complexes. Acta Cryst. B59, 479-486.

A. R. Kennedy, J. G. MacLellan & R. E. Mulvey (2003). A new Na/Mg inverse crown ether. Acta Cryst. C59, m302-m303.

V. Campanacci, M.-P. Egloff, S. Longhi, F. Ferron, C. Rancurel, A. Salomoni, C. Durousseau, F. Tocque, N. Brémond, J. C. Dobbe, E. J. Snijder, B. Canard & C. Cambillau (2003). Structural genomics of the SARS coronavirus: cloning, expression, crystallization and preliminary crystallographic study of the Nsp9 protein. Acta Cryst. D59, 1628-1631.

M. Ramos Silva, A. Matos Beja & J. A. Paixão (2003). Pseudosymmetry in tetradecyltrimethylammonium bromide. Acta Cryst. E59, o1151-o1152.

H.-R. Wenk & S. Grigull (2003). Synchrotron texture analysis with area detectors. J. Appl. Cryst. 36, 1040-1049.

M. Masaki & S. Takano (2003). Two-dimensional visible synchrotron light interferometry for transverse beam-profile measurement at the SPring-8 storage ring. J. Synchrotron Rad. 10, 295-302.

H. A. Hauptman & D. A. Langs (2003). The phase problem in neutron crystallography. Acta Cryst. A59, 250-254.

L. J. Farrugia, P. R. Mallinson & B. Stewart (2003). Experimental charge density in the transition metal complex Mn₂(CO)₁₀: a comparative study. Acta Cryst. B59, 234-247.

P. Sawatzki, T. Mikeska, M. Nieger, M. Bolte & T. Kolter (2003). (4S,5S)-4-[(1R)-1,2-Dihydroxyethyl]-5-tridecyl-1,3-oxazolidin-2-one. Acta Cryst. C59, o225-o227.

N. M. Glykos & M. Kokkinidis (2003). Structure determination of a small protein through a 23-dimensional molecular-replacement search. Acta Cryst. D59, 709-718.

R. T. Stibrany, H. J. Schugar & J. A. Potenza (2003). 2,2'-Bis(1-ethylbenzimidazol-2-yl)biphenyl. Acta Cryst. E59, o693-o695.

M. Nusshardt & U. Bonse (2003). A Michelson interferometer for X-rays capable of high-order measurement. J. Appl. Cryst. 36, 269-279.

G. K. Shenoy, J. W. Lewellen, D. Shu & N. A. Vinokurov (2003). Variable-period undulators as synchrotron radiation sources. J. Synchrotron Rad. 10, 205-213.

H. He, S. Marchesini, M. Howells, U. Weierstall, G. Hembree & J. C. H. Spence (2003). Experimental lensless soft-X-ray imaging using iterative algorithms: phasing diffuse scattering. Acta Cryst. A59, 143-152.

M. Wunschel, R. E. Dinnebier, S. Carlson, P. Bernatowicz & S. van Smaalen (2003). Influence of the molecular structures on the high-pressure and low-temperature phase transitions of plastic crystals. Acta Cryst. B59, 60-71.

U. Geiser & J. A. Schlueter (2003). KMnAg₃(CN)₆, a new triply interpenetrating network solid. Acta Cryst. C59, i21-i23.

R. J. Morris & G. Bricogne (2003). Sheldrick's 1.2 Å rule and beyond. Acta Cryst. D59, 615-617.

K. Rajagopal, A. Mostad, R. V. Krishnakumar, M. Subha Nandhini & S. Natarajan (2003). Trichloroacetic acid at 105 K. Acta Cryst. E59, o316-o318.

W. M. Gibson, A. J. Schultz, H. H. Chen-Mayer, D. F. R. Mildner, T. Gnäupel-Herold, M. E. Miller, H. J. Prask, R. Vitt, R. Youngman & J. M. Carpenter (2002). Polycapillary focusing optic for small-sample neutron crystallography. J. Appl. Cryst. 35, 677-683.

I. Bytheway, G. S. Chandler & B. N. Figgis (2002). Can a multipole analysis faithfully reproduce topological descriptors of a total charge density?. Acta Cryst. A58, 451-459.

C. H. Görbitz (2002). An exceptionally stable peptide nanotube system with flexible pores. Acta Cryst. B58, 849-854.

M. Lutz & R. Bakker (2003). Dichlorobis(DL-proline-O)zinc(II). Acta Cryst. C59, m18-m20.

P. D. Adams, R. W. Grosse-Kunstleve, L.-W. Hung, T. R. Ioerger, A. J. McCoy, N. W. Moriarty, R. J. Read, J. C. Sacchettini, N. K. Sauter & T. C. Terwilliger (2002). PHENIX: building new software for automated crystallographic structure determination. Acta Cryst. D58, 1948-1954.

B. R. Kaafarani, B. Wex, A. G. Oliver, J. A. Krause Bauer & D. C. Neckers (2003). --Stacking and nitro--stacking interactions of 1-(4-nitrophenyl)-4-phenyl-2,4-bis(phenylethynyl)butadiene. Acta Cryst. E59, o227-o229.

H. Park & J. Barbier (2001). PbGaBO₄, an orthoborate with a new structure-type. Acta Cryst. E57, i82-i84.

A. D. Bond, N. Feeder, S. J. Teat, Z. Clyde-Watson, N. Bampos & J. K. M. Sanders (2001). Aqua{5,15-bis[4-(2-trimethylsilylacetylene)phenyl]-2,8,12,18-tetrakis(2-methoxycarbonylethyl)-3,7,13,17-tetramethyl-10,20-dioxoporphyrinato}zinc(II). Acta Cryst. E57, m454-m456.

A. Asano, T. Taniguchi, M. Sasaki, H. Hasegawa, Y. Katsuya & M. Doi (2001). A -sheet structure formed by C-HO hydrogen bonds between the thiazole rings and amide bonds of a dimeric desoxazoline ascidiacyclamide analogue. Acta Cryst. E57, o834-o838.

M. A. Navasardyan (2001). Controllable variation of the intensity of diffracted X-ray beams and double modulation of such beams for transmission and reception of audio information. J. Appl. Cryst. 34, 763-766.

A. R. Oganov, G. D. Price & J. P. Brodholt (2001). Theoretical investigation of metastable Al₂SiO₅ polymorphs. Acta Cryst. A57, 548-557.

G. Tajiri, W.-K. Lee, P. Fernandez, D. M. Mills, L. Assoufid & F. Amirouche (2001). Nonlinear thermal-distortion predictions of a silicon monochromator using the finite element method. J. Synchrotron Rad. 8, 1140-1148.

S. D. Shastri, P. Zambianchi & D. M. Mills (2001). Dynamical diffraction of ultrashort X-ray free-electron laser pulses. J. Synchrotron Rad. 8, 1131-1135.

R. J. Read (2001). Pushing the boundaries of molecular replacement with maximum likelihood. Acta Cryst. D57, 1373-1382.

C. R. Kissinger, D. K. Gehlhaar, B. A. Smith & D. Bouzida (2001). Molecular replacement by evolutionary search. Acta Cryst. D57, 1474-1479.

D. A. R. Sanders, S. A. McMahon, G. L. Leonard & J. H. Naismith (2001). Molecular placement of experimental electron density: a case study on UDP-galactopyranose mutase. Acta Cryst. D57, 1415-1420.

Q. Hao (2001). Phasing from an envelope. Acta Cryst. D57, 1410-1414.

E. J. Dodson (2001). Using electron-microscopy images as a model for molecular replacement. Acta Cryst. D57, 1405-1409.

R. A. Pauptit, C. A. Dennis, D. J. Derbyshire, A. L. Breeze, S. A. Weston, S. Rowsell & G. N. Murshudov (2001). NMR trial models: experiences with the colicin immunity protein Im7 and the p85 C-terminal SH2-peptide complex. Acta Cryst. D57, 1397-1404.

Y. W. Chen (2001). Solution solution: using NMR models for molecular replacement. Acta Cryst. D57, 1457-1461.

T. J. Oldfield (2001). Creating structure features by data mining the PDB to use as molecular-replacement models. Acta Cryst. D57, 1421-1427.

D. T. Jones (2001). Evaluating the potential of using fold-recognition models for molecular replacement. Acta Cryst. D57, 1428-1434.

A. Volkov & P. Coppens (2001). Critical examination of the radial functions in the Hansen-Coppens multipole model through topological analysis of primary and refined theoretical densities. Acta Cryst. A57, 395-405.

J. L. Eads & R. P. Millane (2001). Diffraction by the ideal paracrystal. Acta Cryst. A57, 507-517.

C. C. Wilson (2001). Migration of the proton in the strong O-HO hydrogen bond in urea-phosphoric acid (1/1). Acta Cryst. B57, 435-439.

L. R. Nassimbeni & H. Su (2001). Inclusion compounds of binaphthol with picolines: structures, selectivity and kinetics of desolvation. Acta Cryst. B57, 394-398.

A. Evdokimov, A. J. Gilboa, T. F. Koetzle, W. T. Klooster, A. J. Schultz, S. A. Mason, A. Albinati & F. Frolow (2001). Structures of furanosides: geometrical analysis of low-temperature X-ray and neutron crystal structures of five crystalline methyl pentofuranosides. Acta Cryst. B57, 213-220.

A. Bergmann, D. Orthaber, G. Scherf & O. Glatter (2000). Improvement of SAXS measurements on Kratky slit systems by Göbel mirrors and imaging-plate detectors. J. Appl. Cryst. 33, 869-875.

R. A. Lewis, K. D. Rogers, C. J. Hall, E. Towns-Andrews, S. Slawson, A. Evans, S. E. Pinder, I. O. Ellis, C. R. M. Boggis, A. P. Hufton & D. R. Dance (2000). Breast cancer diagnosis using scattered X-rays. J. Synchrotron Rad. 7, 348-352.

R.-J. Guan, X.-Q. Liu, B. Liu, M. Wang & D.-C. Wang (2000). Crystallization and preliminary X-ray analyses of insect neurotoxins with analgesic effect from the scorpion Buthus martensii Karsch. Acta Cryst. D56, 1012-1014.

D. Hennessy, B. Buchanan, D. Subramanian, P. A. Wilkosz & J. M. Rosenberg (2000). Statistical methods for the objective design of screening procedures for macromolecular crystallization. Acta Cryst. D56, 817-827.

A. Dessen, E. Forest, V. Volchkov, O. Dolnik, H.-D. Klenk & W. Weissenhorn (2000). Crystallization and preliminary X-ray analysis of the matrix protein from Ebola virus. Acta Cryst. D56, 758-760.

M. L. Chiu, P. Nollert, M. C. Loewen, H. Belrhali, E. Pebay-Peyroula, J. P. Rosenbusch & E. M. Landau (2000). Crystallization in cubo: general applicability to membrane proteins. Acta Cryst. D56, 781-784.

B. P. Klaholz & D. Moras (2000). Structural role of a detergent molecule in retinoic acid nuclear receptor crystals. Acta Cryst. D56, 933-935.

T. Sato, Y. Yamada, S. Saijo, T. Hori, R. Hirose, N. Tanaka, G. Sazaki, K. Nakajima, N. Igarashi, M. Tanaka & Y. Matsuura (2000). Enhancement in the perfection of orthorhombic lysozyme crystals grown in a high magnetic field (10 T). Acta Cryst. D56, 1079-1083.

Q. Shen, S. Kycia & I. Dobrianov (2000). Triplet-phase measurements using reference-beam X-ray diffraction. Acta Cryst. A56, 268-279.

Q. Shen, S. Kycia & I. Dobrianov (2000). Enantiomorph determination using inverse reference-beam diffraction images. Acta Cryst. A56, 264-267.

C. M. Weeks, H. Xu, H. A. Hauptman & Q. Shen (2000). Shake-and-Bake applications using simulated reference-beam data for crambin. Acta Cryst. A56, 280-283.

J. P. M. Lommerse, W. D. S. Motherwell, H. L. Ammon, J. D. Dunitz, A. Gavezzotti, D. W. M. Hofmann, F. J. J. Leusen, W. T. M. Mooij, S. L. Price, B. Schweizer, M. U. Schmidt, B. P. van Eijck, P. Verwer & D. E. Williams (2000). A test of crystal structure prediction of small organic molecules. Acta Cryst. B56, 697-714.

H. Lichtenegger, M. Müller, O. Paris, C. Riekel & P. Fratzl (1999). Imaging of the helical arrangement of cellulose fibrils in wood by synchrotron X-ray microdiffraction. J. Appl. Cryst. 32, 1127-1133.

C. Meneghini, A. F. Gualtieri & C. Siligardi (1999). Differential anomalous wide-angle X-ray scattering and X-ray absorption experiments to investigate the formation of glass ceramics in the CaO-SiO₂-ZrO₂ system. J. Appl. Cryst. 32, 1090-1099.

M. Tremayne, E. J. MacLean, C. C. Tang & C. Glidewell (1999). 2,4,6-Triisopropylbenzenesulfonamide: Monte Carlo structure solution from X-ray powder diffraction data for a molecular system containing four independent asymmetric rotors. Acta Cryst. B55, 1068-1074.

H. Karfunkel, H. Wilts, Z. Hao, A. Iqbal, J. Mizuguchi & Z. Wu (1999). Local similarity in organic crystals and the non-uniqueness of X-ray powder patterns. Acta Cryst. B55, 1075-1089.

K. Hensen, A. Faber & M. Bolte (1999). trans-Tetrabromobis(3,5-dimethylpyridine)germanium(IV), a non-merohedral twin. Acta Cryst. C55, 1774-1775.

R. Ravishankar, K. Suguna, A. Surolia & M. Vijayan (1999). Structures of the complexes of peanut lectin with methyl--galactose and N-acetyllactosamine and a comparative study of carbohydrate binding in Gal/GalNAc-specific legume lectins. Acta Cryst. D55, 1375-1382.

T.-P. Ko, J. Day, A. J. Malkin & A. McPherson (1999). Structure of orthorhombic crystals of beef liver catalase. Acta Cryst. D55, 1383-1394.

A. González, J.-D. Pédelacq, M. Solà, F. X. Gomis-Rüth, M. Coll, J.-P. Samama & S. Benini (1999). Two-wavelength MAD phasing: in search of the optimal choice of wavelengths. Acta Cryst. D55, 1449-1458.

D. E. Tronrud (1999). The efficient calculation of the normal matrix in least-squares refinement of macromolecular structures. Acta Cryst. A55, 700-703.

G. N. Murshudov, A. A. Vagin, A. Lebedev, K. S. Wilson & E. J. Dodson (1999). Efficient anisotropic refinement of macromolecular structures using FFT. Acta Cryst. D55, 247-255.

D. H. Templeton (1999). Faster calculation of the full matrix for least-squares refinement. Acta Cryst. A55, 695-699.

M. Suzuki, M. Yamamoto, T. Kumasaka, K. Sato, H. Toyokawa, I. F. Aries, P. A. Jerram, D. Gullick & T. Ueki (1999). A multiple-CCD X-ray detector and its basic characterization. J. Synchrotron Rad. 6, 6-18.

S. Manolopoulos, R. Bates, G. Bushnell-Wye, M. Campbell, G. Derbyshire, R. Farrow, E. Heijne, V. O'Shea, C. Raine & K. M. Smith (1999). X-ray powder diffraction with hybrid semiconductor pixel detectors. J. Synchrotron Rad. 6, 112-115.

U. W. Arndt, P. Duncumb, J. V. P. Long, L. Pina & A. Inneman (1998). Focusing Mirrors for Use with Microfocus X-ray Tubes. J. Appl. Cryst. 31, 733-741.

P.-W. Li & R.-C. Bi (1998). Applications of Polycapillary X-ray Optics in Protein Crystallography. J. Appl. Cryst. 31, 806-811.

E. Makovicky & T. Balic-Zunic (1998). New Measure of Distortion for Coordination Polyhedra. Acta Cryst. B54, 766-773.

G. Bergerhoff, M. Berndt, K. Brandenburg & T. Degen (1999). Concerning inorganic crystal structure types. Acta Cryst. B55, 147-156.

C. Wilson, F. K. Larsen & B. N. Figgis (1998). Di--oxo-bis[bis(bipyridine-N,N')manganese(III, IV)] Triperchlorate Bis(nitrobenzene) Hemihydrate. Acta Cryst. C54, 1797-1799.

D. Rabinovich, G. L. Schimek, W. T. Pennington, J. B. Nielsen & K. D. Abney (1998). Octaaquabromouranium(IV) Tribromide Monohydrate, [UBr(H₂O)₈]Br₃.H₂O. Acta Cryst. C54, 1740-1742.

W. Clegg, S. J. Teat, K. V. R. Prasad, R. I. Ristic, D. B. Sheen, E. A. Shepherd, J. N. Sherwood & R. M. Vrcelj (1998). An Oxidatively Coupled Dimer of Paracetamol. Acta Cryst. C54, 1881-1882.

K. A. Ford, Y. Ebisuzaki & P. D. Boyle (1998). Methylxanthines. II. Anhydrous Theobromine. Acta Cryst. C54, 1980-1983.

M. H. Santos, N. L. Speziali, T. J. Nagem & T. T. Oliveira (1998). Epiclusianone: a New Natural Product Derivative of Bicyclo[3.3.1]nonane-2,4,9-trione. Acta Cryst. C54, 1990-1992.

U. Bemm & H. Östmark (1998). 1,1-Diamino-2,2-dinitroethylene: a Novel Energetic Material with Infinite Layers in Two Dimensions. Acta Cryst. C54, 1997-1999.

A. Arena, G. Bruno, M. Panzalorto, S. Patané, G. Saitta & R. Scopelliti (1998). Tetracyano-p-xylene. Acta Cryst. C54, 2003-2005.

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