Image-based crystal detection: a machine-learning approach

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.

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

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.

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

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.

The role of bias in crystallization conditions in automated microseeding

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.

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

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

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

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.

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

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.

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

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.

Structure of mannosyl-3-phosphoglycerate phosphatase from Pyrococcus horikoshii

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.

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

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 αGlu52 are observed.

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

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.

Molecular replacement using ab initio polyalanine models generated with ROSETTA

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

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

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 β-pyranose form in the ⁵C₂ chair conformation.