Acta Cryst. (2008). D64, 1187-1195
[ doi:10.1107/S090744490802982X ]

Image-based crystal detection: a machine-learning approach

R. Liu, Y. Freund and G. Spraggon

Synopsis: A system for scoring images based on the likelihood of containing crystalline material is described. A simulation carried out on a real set of crystallization images demonstrates the utility of such a system in high-throughput environments by substantially reducing the manual workload necessary to detect crystals for X-ray screening.

Online 18 November 2008

 

Acta Cryst. (2008). D64, 1196-1209
[ doi:10.1107/S0907444908030503 ]

The interdependence of wavelength, redundancy and dose in sulfur SAD experiments

M. Cianci, J. R. Helliwell and A. Suzuki

Synopsis: Data collection on lysozyme as a test at six widely spaced wavelengths between 0.979 and 2.290 Å allowed determination of the sulfur substructure and produced good-quality phases, yielding information on the optimum combination of wavelength, data redundancy and X-ray dose as well as instrument geometry.

PDB references: 2w1m, 2w1l, 2w1x and 2w1y

Online 18 November 2008

 

Acta Cryst. (2008). D64, 1210-1221
[ doi:10.1107/S0907444908030564 ]

New paradigm for macromolecular crystallography experiments at SSRL: automated crystal screening and remote data collection

S. M. Soltis, A. E. Cohen, A. Deacon, T. Eriksson, A. González, S. McPhillips, H. Chui, P. Dunten, M. Hollenbeck, I. Mathews, M. Miller, P. Moorhead, R. P. Phizackerley, C. Smith, J. Song, H. van dem Bedem, P. Ellis, P. Kuhn, T. McPhillips, N. Sauter, K. Sharp, I. Tsyba and G. Wolf

Synopsis: Through the combination of robust mechanized experimental hardware and a flexible control system with an intuitive user interface, SSRL researchers have screened over 200 000 biological crystals for diffraction quality in an automated fashion. Three quarters of SSRL researchers are using these data-collection tools from remote locations.

Online 18 November 2008

 

Acta Cryst. (2008). D64, 1222-1227
[ doi:10.1107/S0907444908031302 ]

The role of bias in crystallization conditions in automated microseeding

F. J. St John, B. Feng and E. Pozharski

Synopsis: It is demonstrated that changes in the content of the mother liquor in the microseed matrix-screening method are an important contributing factor in the increased likelihood of crystallization.

Online 18 November 2008

 

Acta Cryst. (2008). D64, 1228-1239
[ doi:10.1107/S0907444908032216 ]

Structural analysis of site-directed mutants of cellular retinoic acid-binding protein II addresses the relationship between structural integrity and ligand binding

S. Vaezeslami, X. Jia, C. Vasileiou, B. Borhan and J. H. Geiger

Synopsis: A water network stabilizes the structure of cellular retionic acid binding protein II.

PDB references: 3d96, 3d95, 3cwk and 2g7b

Online 18 November 2008

 

Acta Cryst. (2008). D64, 1240-1249
[ doi:10.1107/S0907444908032411 ]

The application and use of chemical space mapping to interpret crystallization screening results

E. H. Snell, R. M. Nagel, A. Wojtaszcyk, H. O'Neill, J. L. Wolfley and J. R. Luft

Synopsis: Mapping crystallization results in chemical space helps to correlate seemingly distant relationships between crystallization conditions, points to possible optimization strategies and reveals promising unsampled areas of crystallization space.

Online 18 November 2008

 

Acta Cryst. (2008). D64, 1250-1258
[ doi:10.1107/S0907444908033453 ]

Pseudo-symmetry and twinning in crystals of homologous antibody Fv fragments

C. L. Brooks, R. J. Blackler, S. Gerstenbruch, P. Kosma, S. Müller-Loennies, H. Brade and S. V. Evans

Synopsis: A limited number of conservative mutations between two homologous antibodies does not significantly effect their structures, but does cause subtle changes in crystal packing that results in one stucture displaying pseudo-merohedral twinning while the other structure does not.

PDB references: 3dur, 3dv4, 3dus, 3dv6 and 3duu

Online 18 November 2008

 

Acta Cryst. (2008). D64, 1259-1266
[ doi:10.1107/S0907444908033428 ]

Mutational and structural studies of the active-site residues in truncated Fibrobacter succinogenes 1,3-1,4--D-glucanase

L.-C. Tsai, H.-C. Huang, C.-H. Hsiao, Y.-N. Chiang, L.-F. Shyur, Y.-S. Lin and S.-H. Lee

Synopsis: In this study, 12 mutant enzymes were created by mutating the conserved residues Gln70, Asn72, Gln81 and Glu85 proposed to bind to substrate subsites +1 and +2 and the catalytic properties of these mutants were determined.

PDB reference: 2r49

Online 18 November 2008

 

Acta Cryst. (2008). D64, 1267-1276
[ doi:10.1107/S0907444908033817 ]

Structure of mannosyl-3-phosphoglycerate phosphatase from Pyrococcus horikoshii

T. Kawamura, N. Watanabe and I. Tanaka

Synopsis: Crystal structures of mannosyl-3-phosphoglycerate phosphatase from P. horikoshii in open and closed conformations suggest the importance of the conformational change in substrate binding and catalytic cycle regulation.

PDB references: 2zos and 1wzc

Online 18 November 2008

 

Acta Cryst. (2008). D64, 1277-1282
[ doi:10.1107/S0907444908034707 ]

Structural and mechanistic analysis of trans-3-chloroacrylic acid dehalogenase activity

S. D. Pegan, H. Serrano, C. P. Whitman and A. D. Mesecar

Synopsis: The X-ray structure of a noncovalently modified trans-3-chloroacrylic acid dehalogenase with a substrate-homolog acetate bound in the active site has been determined to 1.7 Å resolution. Elucidation of catalytically important water is reported and multiple conformations of the catalytic residue Glu52 are observed.

PDB references: 3ej3, 3ej7 and 3ej9

Online 18 November 2008

 

Acta Cryst. (2008). D64, 1283-1287
[ doi:10.1107/S0907444908036111 ]

The structure of Sulfolobus solfataricus 2-keto-3-deoxygluconate kinase

J. A. Potter, M. Kerou, H. J. Lamble, S. D. Bull, D. W. Hough, M. J. Danson and G. L. Taylor

Synopsis: The hyperthermophile S. solfataricus utilizes an unusual pathway to metabolize both glucose and galactose that can involve a 2-keto-3-deoxygluconate kinase (KDGK) that is promiscuous for KDGlu and KDGal. The crystal structure of KDGK in complex with KDGlu and an ATP analogue that suggests a structural basis for its promiscuity is presented.

PDB references: 2v78 and 2var

Online 18 November 2008

 

Acta Cryst. (2008). D64, 1288-1291
[ doi:10.1107/S0907444908033192 ]

Molecular replacement using ab initio polyalanine models generated with ROSETTA

D. J. Rigden, R. M. Keegan and M. D. Winn

Synopsis: Molecular replacement using ab initio derived search models produced on typical laboratory hardware with ROSETTA is successful for a number of test cases.

Online 18 November 2008

 

Acta Cryst. (2008). D64, 1292-1294
[ doi:10.1107/S0907444908036342 ]

Structure of 3-deoxy-manno-octulosonate cytidylyltransferase from Haemophilus influenzae complexed with the substrate 3-deoxy-manno-octulosonate in the -configuration

H.-J. Yoon, M.-J. Ku, B. Mikami and S. W. Suh

Synopsis: The 2.30 Å resolution crystal structure of CKS from H. influenza in complex with KDO has been determined. KDO bound to the active site exists as the -pyranose form in the ⁵C₂ chair conformation.

PDB reference: 3duv

Online 18 November 2008