Structural studies of glucose-6-phosphate and NADP⁺ binding to human glucose-6-phosphate de­hydrogenase

Structures of binary complexes of a human deletion mutant of glucose-6-phosphate dehydrogenase with G6P and with NADP⁺ show substrate and coenzyme binding and confirm the need for a cis proline (172) near the active site. A possible interaction between a second, structural (non-coenzyme) NADP⁺ and the bound G6P is suggested and its implication considered.

The endoproteinase furin contains two essential Ca²⁺ ions stabilizing its N-terminus and the unique S1 specificity pocket

The exact number and the three-dimensional localization of the essential calcium sites within the mammalian prohormone/proprotein convertase furin have been determined by collecting X-ray diffraction data on either side of the Ca K absorption edge and by calculating a novel type of double difference map from these anomalous scattering data.

Crystal engineering yields crystals of cyclophilin D diffracting to 1.7 Å resolution

It is shown that one single point mutation on the surface of cyclophilin D changed the crystallization properties of the protein to such an extent that crystals of excellent diffraction quality and extreme stability could be obtained.

Parameter-space screening: a powerful tool for high-throughput crystal structure determination

Screening parameter space using a high-throughput pipeline increases the success of protein structure determination.

High-resolution crystal structure of an avidin-related protein: insight into high-affinity biotin binding and protein stability

AVR4 has been crystallized in apo and biotin-complexed forms and their structures have been determined at high resolution.

Production and X-ray crystallographic analysis of fully deuterated cytochrome P450cam

Fully deuterated cytochrome P450cam has been produced and crystallized in order to aid in the determination of its neutron crystallographic structure.

High-resolution structure of myo-inositol monophosphatase, the putative target of lithium therapy

The structure of myo-inositol monophosphatase, the putative target of lithium therapy for bipolar disorder, has been determined in complex with the physiological magnesium ion ligands. A detailed three-metal mechanism is proposed; the role of the substrate 6-OH group is shown to be in the direct stabilization of the transition state, and mechanisms are proposed for the possible modes of Li⁺ and Mg²⁺ inhibition.

Phasing at resolution higher than the experimental resolution

The moduli and phases of non-measured reflections are estimated to improve the quality of electron-density maps.

COHbC and COHbS crystallize in the R2 quaternary state at neutral pH in the presence of PEG 4000

COHbC (β6K) and COHbS (β6V) crystallize in the R2 quaternary form at neutral pH and low ionic strength. These are the first detailed high-resolution R2 quaternary structures reported for human hemoglobins crystallized under conditions approaching physiological.

Preliminary neutron diffraction studies of Escherichia coli di­hydrofolate reductase bound to the anticancer drug methotrexate

Neutron diffraction is being used to help determine the positions of H atoms within the active site of DHFR when bound to the inhibitor methotrexate.

Structure of the subtilisin Carlsberg–OMTKY3 complex reveals two different ovomucoid conformations

The X-ray crystal structure of subtilisin Carlsberg bound to the broad-specificity protein proteinase inhibitor OMTKY3 reveals two distinct conformations of the inhibitor and rationalizes previous thermodynamic data in terms of additivity.

The 2.35 Å structure of the TenA homolog from Pyrococcus furiosus supports an enzymatic function in thi­amine metabolism

The structure of the TenA enzyme from P. furiosus is reported with 4-amino-5-hydroxymethyl-2-methylpyrimidine phosphate bound at its active site.

Structure of Escherichia coli pyridoxine 5′-phosphate oxidase in a tetragonal crystal form: insights into the mechanistic pathway of the enzyme

The crystal structures of pyridoxine 5′-phosphate oxidase give an insight into the mechanistic pathway of the enzyme.

Cryogenic structure of the photosynthetic reaction center of Blastochloris viridis in the light and dark

The structure of the B. viridis reaction center is reported from cryogenic data collection.

Escherichia coli MltA: MAD phasing and refinement of a tetartohedrally twinned protein crystal structure

After phasing a data set with MAD, the crystals were found to be tetartohedrally twinned. A special refinement protocol is described that was established to deal with these data. The resulting structure explains the success of MAD in phasing the data, as well as the reasons for tetartohedral twinning.

Structure of human thymidylate synthase under low-salt conditions

The structures of human thymidylate synthase under low-salt conditions and in 2.0 M ammonium sulfate are very similar. The higher resolution obtained enabled the location of a hydrophobic ligand stabilizing the inactive conformation of loop 181–197.

Water molecules in the antibody–antigen interface of the structure of the Fab HyHEL-5–lysozyme complex at 1.7 Å resolution: comparison with results from isothermal titration calorimetry

The structure of the complex between hen egg-white lysozyme and the Fab HyHEL-5 has been re-evaluated at 1.7 Å resolution. The structural results have been compared with the results of isothermal titration calorimetry.

SSEP-2.0: Secondary Structural Elements of Proteins

The Secondary Structural Elements of Proteins (SSEP) database is an integrated and comprehensive knowledge base for accessing information related to all the secondary-structural elements present in non-redundant (25 and 90%) protein chains. The new version 2.0 is described here.

CADB-2.0: Conformation Angles Database

The Conformation Angles Data Base (CADB) is a comprehensive, authoritative and timely knowledge base with a powerful query engine developed to facilitate the retrieval of information related to the conformational angles (main chain and side chain) of the amino-acid residues present in non-redundant (both 25 and 90%) data sets. An updated version is decribed here..

A preliminary time-of-flight neutron diffraction study on amicyanin from Paracoccus denitrificans

Crystals of the blue copper protein amicyanin of dimensions ∼2 × 1.3 × 1 mm, crystallized and macroseeded repeatedly using solutions made in D₂O throughout the crystal-growth process, diffracted neutrons to a resolution of 1.9 Å.

Sample preparation and mass-spectrometric characterization of crystal-derived protein samples

A method is described for preparing crystals for mass spectrometry. An example of its use is given.

Crystallization of foot-and-mouth disease virus 3C protease: surface mutagenesis and a novel crystal-optimization strategy

A soluble recombinant form of the 3C protease from foot-and-mouth disease virus was produced by substitution of two surface-exposed cysteines. Crystals that diffract to high resolution (1.9 Å) were obtained with a simple optimization strategy using standard screening solutions.