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. (2007). A63, 465-480    [ doi:10.1107/S0108767307047411 ]

The crystallographic fast Fourier transform. Recursive symmetry reduction

A. Kudlicki, M. Rowicka and Z. Otwinowski

We present algorithms for non-redundant crystallographic fast Fourier transform (FFT), maximally reducing the computational complexity and memory usage for all 230 symmetry groups. Previously such algorithms have been known only in several cases. The central idea of our approach is to represent a symmetric Fourier transform as a series of transforms on grids with no special points. Such transforms are reduced to P1 FFTs in one step. We provide recipes for recursive decomposition for all symmetry groups and grids.
 
The fractal-like asymmetric unit for diagonal mirror symmetry. Color saturation depicts depth of recursion.


Acta Cryst. (2007). B63, 926-932    [ doi:10.1107/S0108768107050823 ]

Rietveld refinement of a wrong crystal structure

C. Buchsbaum and M. U. Schmidt

Rietveld refinements are used to confirm crystal structures solved from powder diffraction data. The Rietveld refinement of the X-ray powder pattern of gamma-quinacridone with the crystal structure of beta-quinacridone gives a good fit, and a reasonable looking crystal structure. However, the lattice parameters, molecular conformation and packing are wrong. This example shows that a successful Rietveld refinement is not always final proof of the correctness of a crystal structure.
 
Molecular formula of quinacridone and powder diagram of the gamma phase.


Acta Cryst. (2007). C63, o613-o616    [ doi:10.1107/S0108270107045465 ]

Two modifications of a five-coordinate silicon complex

U. Böhme and I. C. Foehn

Formula: C14H19NO2Si

The existence of polymorphs is of importance for many applications that depend on the solid state properties of a compound. TBPY-5-34-(Butane-1,4-diyl)(2-{[1-(2-oxidophenyl)ethylidene-kappaO]amino-kappaN}ethanolato-kappaO)silicon, C14H19NO2Si, crystallizes in two modifications. The monoclinic form, (IIm), was obtained by crystallization over a period of 2 days at room temperature; the orthorhombic form, (IIo), crystallized overnight at 248 K. According to thermal analysis it was concluded that (IIm) is the thermodynamically stable modification and (IIo) is a kinetically formed modification.
 


Acta Cryst. (2007). D63, 1069-1074    [ doi:10.1107/S0907444907042230 ]

Structure determination of the O-methyltransferase NovP using the `free lunch algorithm' as implemented in SHELXE

I. Usón, C. E. M. Stevenson, D. M. Lawson and G. M. Sheldrick

In an ideal world, all macromolecules should diffract to atomic resolution. Sadly, this is hardly ever the case. For the title protein native data to 1.35 Å resolution and a single mercury derivative to 2.45 Å did not yield an interpretable map with the available programs in the hands of the authors. It could only be solved after using main-chain tracing and data extrapolation to fill in missing reflections to extend data to 1 Å — the ‘free lunch algorithm’ — as implemented in the program SHELXE.
 
SIRAS combined with partial tracing and free lunch to 1 Å.


Acta Cryst. (2007). E63, o4393    [ doi:10.1107/S1600536807050945 ]

2,8-Dimethoxy-4,10-dimethyl-1,3,7,9-tetranitro-6H,12H-5,11-methanodibenzo[b,f][1,5]diazocine

M. D. H. Bhuiyan, P. Jensen and A. C. Try

TrögerŐs base is a chiral, C2-symmetric compound with a V-shaped geometry. Analogues of the compound are of interest in areas such as molecular recognition and asymmetric catalysis; however, applications have been limited by the type of substituents (generally electron-donating) that could be incorporated on the aryl rings. In this study the structure determination of a tetranitro analogue is reported, in which the dihedral angle between the two aromatic rings is 103.64 (5)°. The crystal chosen for analysis crystallised in enantiopure form from a racemic mixture.
 


Acta Cryst. (2007). F63, 831-835    [ doi:10.1107/S1744309107042455 ]

Structure of Mycobacterium tuberculosis mtFabD, a malonyl-CoA:acyl carrier protein transacylase (MCAT)

H. Ghadbane, A. K. Brown, L. Kremer, G. S. Besra and K. Fütterer

Mycolic acids — very long alpha-alkyl, beta-hydroxylated fatty acids — are essential and characteristic components of the cell envelope of Mycobacterium tuberculosis, and are synthesised by the joint action of the type I and II fatty acid synthase (FAS) systems. The 3.0 Å crystal structure of M. tuberculosis FabD, which catalyses acyl transfer from coenzyme A to acyl carrier protein of FAS-II, was phased based on anomalous scattering of five ordered Ni2+ ions bound to the His6-affinity tag of the recombinant enzyme.
 


J. Appl. Cryst. (2007). 40, 1183-1188    [ doi:10.1107/S0021889807048777 ]

ARPGE: a computer program to automatically reconstruct the parent grains from electron backscatter diffraction data

C. Cayron

A computer program called ARPGE automatically reconstructs the parent grains from EBSD data obtained on phase transition materials, with or without residual parent phase. The misorientations between the daughter grains are identified with operators, the daughter grains are identified with indexed variants, the orientations of the parent grains are determined and some statistics on the variants and operators can be established. Some examples with martensitic transformations in steels and titanium alloys have been treated. Variant selection phenomena have been revealed.
 
Bainitic steel with the reconstruction of the austenitic grains.


J. Synchrotron Rad. (2007). 14, 453-470    [ doi:10.1107/S0909049507037600 ]

Coherent X-ray scattering and lensless imaging at the European XFEL Facility

I. A. Vartanyants, I. K. Robinson, I. McNulty, C. David, P. Wochner and Th. Tschentscher

Coherent X-ray diffraction imaging (CXDI) is a rapidly advancing form of lensless microscopy. The phase information of the diffraction pattern is embedded in a sufficiently sampled coherent diffraction pattern. Applying advanced computational methods based on iterative algorithms this diffraction pattern can be inverted to produce an image of a sample with diffraction-limited resolution. It is natural and highly attractive to use fully coherent X-ray beams produced by X-ray free-electron lasers (XFELs) for imaging nanoscale materials, magnetic domains and biological samples. In this article the scientific case, requirements and the possible realization of the coherent X-ray diffraction imaging experiments at the European XFEL Facility are discussed in detail.
 
An artistic view of the experimental hall of the European XFEL and laboratory complex as viewed from the incoming photon tunnels.

previously highlighted articles

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. details
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. details
M. Dennehy, O. V. Quinzani & R. A. Burrow (2007). Poly[([mu]3-1,1-dioxo-1,2-benzoisothiazole-3-thiolato-[kappa]3N:S3:S3)silver(I)]. Acta Cryst. C63, m395-m397. details
E. N. Brown & S. Ramaswamy (2007). Quality of protein crystal structures. Acta Cryst. D63, 941-950. details
K. Yamada, D. Hashizume, T. Shimizu & S. Yokoyama (2007). L-Asparagine. Acta Cryst. E63, o3802-o3803. details
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. details
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. details
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. details
H. D. Flack & U. Shmueli (2007). The mean-square Friedel intensity difference in P1 with a centrosymmetric substructure. Acta Cryst. A63, 257-265. details
A. Vegas & V. García-Baonza (2007). Pseudoatoms and preferred skeletons in crystals. Acta Cryst. B63, 339-345. details
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. details
R. M. Keegan & M. D. Winn (2007). Automated search-model discovery and preparation for structure solution by molecular replacement. Acta Cryst. D63, 447-457. details
C. J. McAdam, B. H. Robinson & J. Simpson (2007). 11-Bromo-1-ferrocenylundecan-1-one. Acta Cryst. E63, m1362. details
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. details
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. details
A. Plech, V. Kotaidis, K. Istomin & M. Wulff (2007). Small-angle pump-probe studies of photoexcited nanoparticles. J. Synchrotron Rad. 14, 288-294. details
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. details
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(VxP1 - xO4)6F2 apatites. Acta Cryst. B63, 37-48. details
K. Ravikumar & B. Sridhar (2007). Dorzolamide hydrochloride: an antiglaucoma agent. Acta Cryst. C63, o108-o110. details
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. details
I. Novak & D. Li (2007). 1,2,3-Triiodobenzene. Acta Cryst. E63, o438-o439. details
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. details
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. details
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. details
R. Colella & Q. Shen (2006). Resonant scattering and multiple Bragg X-ray diffraction in LaMnO3; a classical view. Acta Cryst. A62, 459-462. details
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. details
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. details
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. details
K. Molcanov, B. Kojic-Prodic, N. Basaric & K. Mlinaric-Majerski (2006). 3-Acetamidoadamantane-1-carboxylic acid. Acta Cryst. E62, o5406-o5408. details
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. details
M. Warkentin, V. Berejnov, N. S. Husseini & R. E. Thorne (2006). Hyperquenching for protein cryocrystallography. J. Appl. Cryst. 39, 805-811. details
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. details
A. Janner (2006). Towards a classification of icosahedral viruses in terms of indexed polyhedra. Acta Cryst. A62, 319-330. details
A. E. Whitten & M. A. Spackman (2006). Anisotropic displacement parameters for H atoms using an ONIOM approach. Acta Cryst. B62, 875-888. details
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. details
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. details
F. Li, H.-D. Yin, J. Zhai & D.-Q. Wang (2006). Tris(N,N-dibenzylcarbamato-[kappa]2S,S')bismuth(III). Acta Cryst. E62, m2552-m2554. details
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. details
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. details
K. Uesugi, T. Sera & N. Yagi (2006). Fast tomography using quasi-monochromatic undulator radiation. J. Synchrotron Rad. 13, 403-407. details
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. details
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. details
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. details
F. Geng, G.-H. Han & B.-Z. Lin (2006). Bis(iminodiethylenediammonium) di-[mu]5-hydrogenphosphato-pentamolybdate(VI) tetrahydrate. Acta Cryst. C62, m355-m357. details
K. Cowtan (2006). The Buccaneer software for automated model building. 1. Tracing protein chains. Acta Cryst. D62, 1002-1011. details
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. details
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. details
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. details
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. details
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 [alpha]-GaPO4. Acta Cryst. A62, 1-10. details
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. details
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. details
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. details
M. Weil (2006). Ammonium hydrogenselenate(IV). Acta Cryst. E62, i38-i40. details
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. details
P. Scardi & M. Leoni (2006). Line profile analysis: pattern modelling versus profile fitting. J. Appl. Cryst. 39, 24-31. details
S. Boutet & I. K. Robinson (2006). Radiation driven collapse of protein crystals. J. Synchrotron Rad. 13, 1-7. details
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. details
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. details
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. details
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. details
G. S. Nichol & W. Clegg (2005). Violuric acid monohydrate: a definitive redetermination at 150 K. Acta Cryst. E61, o3788-o3790. details
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. details
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. details
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. details
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. details
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. details
G. J. Gainsford & T. Kemmitt (2005). catena-Poly[sodium(I)-[mu]-tetraethoxyborato]. Acta Cryst. C61, m417-m418. details
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. details
K. Ravikumar & B. Sridhar (2005). Ezetimibe monohydrate. Acta Cryst. E61, o2907-o2909. details
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. details
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. details
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. details
G. Oszlányi & A. Süto (2005). Ab initio structure solution by charge flipping. II. Use of weak reflections. Acta Cryst. A61, 147-152. details
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. details
R. de Gelder & A. Janner (2005). Remarkable features in lattice-parameter ratios of crystals. II. Monoclinic and triclinic crystals. Acta Cryst. B61, 296-303. details
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. details
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. details
H. Nakazawa, M. Itazaki & M. Owaribe (2005). Chloropyridinebis[tricarbonyl([eta]5-cyclopentadienyl)tungstenio]indium. Acta Cryst. E61, m945-m946. details
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. details
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. details
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. details
R. Moret (2005). Structures, phase transitions and orientational properties of the C60 monomer and polymers. Acta Cryst. A61, 62-76. details
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. details
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: [mu]-acetato-acetonitriletris([mu]-N,N'-diphenylformamidinato)diruthenium tetrafluoroborate dichloromethane hemisolvate. Acta Cryst. C61, m71-m73. details
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. details
H. S. Yathirajan, B. Nagaraj, P. Nagaraja & M. Bolte (2005). Sildenafil citrate monohydrate. Acta Cryst. E61, o489-o491. details
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. details
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. details
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. details
L. Palatinus (2004). Ab initio determination of incommensurately modulated structures by charge flipping in superspace. Acta Cryst. A60, 604-610. details
C. J. Howard & H. T. Stokes (2004). Octahedral tilting in cation-ordered perovskites - a group-theoretical analysis. Acta Cryst. B60, 674-684. details
V. Langer, L Smrcok & Y. Masuda (2004). Pseudo-merohedrally twinned praseodymium hexacyanoferrate(III) tetrahydrate. Acta Cryst. C60, i104-i106. details
P. Emsley & K. Cowtan (2004). Coot: model-building tools for molecular graphics. Acta Cryst. D60, 2126-2132. details
A. B. Charette, C. Legault & F. Bélanger-Gariépy (2004). 3,3-Pentamethylenediaziridine. Acta Cryst. E60, o1921-o1922. details
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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. details
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J. Czepas, Y. Devedjiev, D. Krowarsch, U. Derewenda, J. Otlewski & Z. S. Derewenda (2004). The impact of Lys[rightwards arrow]Arg surface mutations on the crystallization of the globular domain of RhoGDI. Acta Cryst. D60, 275-280. details
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J.-F. Ma, J. Yang & J.-F. Liu (2003). A novel CdII coordination polymer with 1,1'-(1,4-butanediyl)diimidazole. Acta Cryst. C59, m482-m483. details
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