Automatic α-helix identification in Patterson maps

A fully automatic and efficient procedure to find α-helices in the Patterson map is described and extensively applied to test structures.

Flexibility of the flap in the active site of BACE1 as revealed by crystal structures and molecular dynamics simulations

Crystal structure determination, statistical analysis of all the available crystal structures and molecular dynamics simulations studies of BACE1 revealed that the multiple conformations assumed by the flap in its active site are influenced by the presence, position and orientation of a bound inhibitor as well as by the crystal packing.

The structure of the Bach2 POZ-domain dimer reveals an intersubunit di­sulfide bond

The POZ-domain transcriptional repressor Bach2 is regulated by oxidative stress and is involved in some human malignancies. The reported crystal structure will be important for the design of cancer therapeutics.

Rapid visualization of hydrogen positions in protein neutron crystallographic structures

The 1.75 Å resolution crystallographic structure of perdeuterated rubredoxin refined against neutron data collected in just 14 h revealed 269 D atoms without ambiguity.

Optimal fine φ-slicing for single-photon-counting pixel detectors

Fine φ-slicing substantially improves scaling statistics and anomalous signal for diffraction data collection with hybrid pixel detectors.

A new pentameric structure of rotavirus NSP4 revealed by molecular replacement

A systematic approach by the molecular-replacement method with a dimeric search model using the program Phaser led to an unexpected pentameric structure of the NSP4:95–146 region of the ST3 strain of rotavirus, in contrast to the previously reported tetramers.

Single-wavelength phasing strategy for quasi-racemic protein crystal diffraction data

New phasing opportunities arise when crystals are grown from a racemic or quasi-racemic mixture of a protein molecule and its synthetic mirror image enantiomer. In this study, good phases are obtained from single wavelength (SAD) data by exploiting the nearly centrosymmetric nature of a quasi-racemic crystal.

The use of tri­methylamine N-oxide as a primary precipitating agent and related methylamine osmolytes as cryoprotective agents for macromolecular crystallography

The stabilizing osmolyte trimethylamine N-oxide (TMAO) is shown to be an efficient primary precipitant for protein crystal growth. In addition to TMAO, two other methylamine osmolytes, sarcosine and betaine, are shown to be effective cryoprotective agents for protein crystal cooling.

Structural features and kinetic characterization of alanine racemase from Staphylococcus aureus (Mu50)

The tertiary structure and kinetic properties of alanine racemase from Staphylococcus aureus are described and compared to other related alanine racemase structures.

Crystals, X-rays and Proteins: Comprehensive Protein Crystallography