An Eye Lens Protein–Water Structure: 1.2 Å Resolution Structure of γB-Crystallin at 150 K

Refinement at very high resolution using data collected at low temperature has enabled visualization of a complete water-protein interface, a detailed description of the water structure around a protein and patterns of water-protein interactions. Patterns of local water structure include three-, four-, five- and six-membered rings of hydrogen-bonded water molecules.

Cryocrystallography of 3-Iso­propylmalate De­hydrogenase from Thermus thermophilus and its Chimeric Enzyme

Cryogenic structure analysis has been applied on IPMDH to find out the physical difference of the thermostability of the native and chimeric mutant.

Structure of Diferric Duck Ovotransferrin at 2.35 Å Resolution

The structure of diferric duck ovotransferrin is compared with those of serum transferrin. Interactions between domains and lobes are discussed.

A Self-Validation Technique for Protein Structure Refinement: the Extended Hamilton Test

An extension for the self-validation Hamilton test is proposed and applied to assess significance of crystallographic refinement. The general case of refinements carried out with different numbers and types of non-linear restraints is examined.

A Local Approximation to Supersaturation Affords a Useful Coordinate Transformation for the Study of Crystal Growth

Sampling solubility phase diagrams for optimized crystal growth is most efficient in a coordinate system in which the `nucleation zone' is a rectangle. Suitable orthogonal basis vectors represent the fundamantal determinants of nucleation rate and subsequent growth, respectively.

Structure of the Purine–Pyrimidine Alternating RNA Double Helix, r(GUAUAUA)d(C), with a 3'-Terminal De­oxy Residue

The alternating octameric RNA containing a 3^'-deoxy residue forms an infinite stacked column with the O2^' hydroxyl groups hydrogen bonded, usually via two water molecules, to the neighbouring bases, 3^' phosphates, the 3^' hydroxyl groups or directly to the O4^' sugar of the residue on the 3^' side.

RNA – Synthesis, Purification and Crystallization

Chemically synthesized RNA's and DNA-RNA chimeras are purified by ion-exchange FPLC and ethanol precipitations and can be crystallized under similar conditions as DNA oligomers.

X-ray Structure of the Cupredoxin Amicyanin, from Paracoccus denitrificans, Refined at 1.31 Å Resolution

High-resolution X-ray data, to 1.3 Å resolution, have been used to refine the crystal structure of the electron-tranfer protein amicyanin, a type I copper protein. Structural parameters are compared with the previous 2.0 Å structure, and discrete disorder in the protein is described.

Data Reduction from Twinned RNA Crystals

Methods were developed to enable the data-reduction program XDS to process data from epitaxially twinned crystals. Data thus processed was used to solve the strcture of an RNA dodecamer containing consecutive U-U base pairs.

A Pseudo-Cell Based Approach to Efficient Crystallographic Refinement of Viruses

Inexpensive but accurate optimizations of virus crystal structures with high degrees of non-crystallographic symmetry have used the Fourier transforms of arbitary map volumes as reference standards for stereochemically restrained atomic model refinement.

Structure of Bovine Eye Lens γD (γIIIb)-Crystallin at 1.95 Å

The structure of γD has been refined using high-resolution data and the correct sequence. The intermolecular organization in the lattice is different to βD as a result of critical mutations to surface residues.

Molecular Rigid-Body Displacements in a Tetragonal Lysozyme Crystal Confirmed by X-ray Diffuse Scattering

X-ray diffuse scattering by a lysozyme crystal is interpreted in terms of rigid-body displacements of the proteins. the comparison with the main-chain B-factor fluctuations allows a quantization of the motion.

Structure of Porcine Pancreatic Spasmolytic Polypeptide at 1.95 Å Resolution

The crystal structure of porcine pancreatic spasmolytic polypeptide is refined to 1.95 Å resolution.

Crystallization and Preliminary X-ray Diffraction Studies of New Crystal Forms of Escherichia coli P_II Complexed with Various Ligands

New crystals of the signal-transducing protein P_II have been obtained in the presence of a number of different effector ligands. the molecular replacement solution for the P_II/ATP/2-keto-glutarate crystal is reported.

Bayesian Weighting for Macromolecular Crystallographic Refinement

A simple weighting scheme for macromolecular refinement that is robust with respect to an incomplete atomic model is discussed.

Correlated Phasing of Multiple Isomorphous Replacement Data

A method for improving estimates of phases from MIR data sets that contain highly correlated errors is discussed.

Structures of Human Transthyretin Complexed with Thyroxine at 2.0 Å Resolution and 3',5'-Di­nitro-N-acetyl-L-thyronine at 2.2 Å Resolution

The crystal structures of human wild-type transthyretin complexed with thyroxine and the weak binding inhibitor 3^',5^'-dinitro-N-acetyl-thyronine reveal different binding modes for ligand and inhibtor.

Formation of (C.G)*G Triplets in a B-DNA Duplex with Overhanging Bases

Structural details of the DNA nonamer with overhanging G base d(GCGAATTCG) are described. The structure shows for the first time the geometry at a duplex-triplex junction.

Heterogeneity Determination and Purification of Commercial Hen Egg-White Lysozyme

Impurities in commercial HEWL totalling 1-6%(w/w) were identified and individually quantified. Gram quantities of HEWL were purified to >99.9%(w/w) by cation-exchange chromatography. Use of purified material led to significant improvement in crystal quality.

Repartitioning of NaCl and Protein Impurities in Lysozyme Crystallization

Chemical and electrophoretic analysis, X-ray topography and growth kinetics results supported by a numerical model indicate that lysozyme crystals contain a core of approximately 40 μm diameter in which precipitant and protein impurity concentrations are enhanced.

Interconversion of Crystals of the Escherichia coli EF-Tu

A protocol for converting crystals of the low-diffracting form to the high-diffracting form of the EF-Tu.EF-Ts complex by controlled dehydration is described. The changes in crystal packing between the two forms are also presented.

Contaminant Effects on Protein Crystal Morphology in Different Growth Environments

The specific effect of a structurally related contaminant on the morphology of resulting protein crystals is lessened in gelled growth media as compared with standard ungelled growth media. This effect is discussd interms of the observed high contaminant inclusion in the crystals.

The Ab Initio Crystal Structure Solution of Proteins by Direct Methods. VI. Complete Phasing up to Derivative Resolution

Direct methods are used to phase all reflections up to derivative resolution. The technique proves to be competitive with traditional SIR methods.

xdlMAPMAN and xdlDATAMAN – Programs for Reformatting, Analysis and Manipulation of Biomacromolecular Electron-Density Maps and Reflection Data Sets

Two user-friendly computer programs are described for use in macromolecular X-ray crystallography. xdlMAPMAN provides an interface for electron-density map exchange between some of the most commonly used phase refinement, structure refinement and model-building programs. In addition it contains several options to analyse and abstract such maps. xdlDATAMAN provides simiilar functionality for the analysis and manipulation of macromolecular reflection data sets. Both programs have a simple graphical user interface and their source code has been put into the public domain.

Efficient Rebuilding of Protein Structures

A computer program is described which enables crystallographers to rebuild protein structures faster and more effectively.

Towards the Automatic Interpretation of Macromolecular Electron-Density Maps: Qualitative and Qu­antitative Matching of Protein Sequence to Map

The matching of the known polypeptide sequence to the electron density is a critical step in solving protein structures by the crystallographic method. Tools have been developed to help in defining the placement of the sequence, both qualitatively and quantitatively. They have been tested with good results on two proteins whose structures were solved by the MIR method.

Use of Non-crystallographic Symmetry in Protein Structure Refinement

The similarity of protein structures related by non-crystallo-graphic symmetry has been assessed by a variety of methods. Implications for protein structure refinement are discussed.

A re-evaluation of the crystal structure of chloromuconate cycloisomerase

A space-group error and a register error of the title compound have been corrected. Implications for protein structure refinement are discussed.

Crystallization and preliminary X-ray analysis of a vanadium-dependent peroxidase from Ascophyllum nodosum

The successful crystallization and X-ray analysis of a vanadium-dependent haloperoxidase from the brown algae Ascophyllum nodosum is described.

Crystallization and preliminary X-ray study of the 8-amino-7-oxopelargonate synthase from Bacillus sphaericus

The 8-amino-7-oxopelargonate synthase cloned from Bacillus sphaericus has been crystallized and a complete X-ray data set has been collected at 3 Å resolution.

Preliminary X-ray crystallographic analysis of human salivary cystatin

Human salivary cystatin has been crystallized by a silica-gel-mediated sititing-drop method.

Crystals of the chemically synthesized acceptor stem of tRNA^Ala from Escherichia coli diffracting to high resolution

The chemical synthesis and crystallization of two complementary heptaribonucleotides forming a helix with a G.U base pair is reported. The crystals are suitable for X-ray structure analysis.

Crystallization of rat procathepsin B

Rat procathepsin B has been expressed in the yeast Pichia pastoris. The Cys29Ser mutant was incapable of self-processing. This mutant was crystallized in two forms, one diffracting to 2.8 Å resolution, the other to 3.5 Å resolution.

Crystallization and preliminary diffraction studies of firefly luciferase from Photinus pyralis

The light-producing enzyme firefly luciferase crystallizes as tetragonal needles which diffract to 2 Å resolution.

Concanavalin A crystallized in complex with the tris­accharide 3,6-di-O-methyl-(α-D-manno­pyranosyl)-α-D-manno­pyranoside

Concanavalin A was co-crystallized in two crystal forms with methyl 3,6-di-O-(α-D-manopyranosyl)-α-D-mannopyranoside, which is primarily responsible for its high affinity binding of N-linked carbohydrates. one crystal form is suitable for a 2.3 Å resolution structure determination.

Crystalline alcohol de­hydrogenases from the mesophilic bacterium Clostridium beijerinckii and the thermophilic bacterium Thermoanaerobium brockii: preparation, characterization and molecular symmetry

Two highly homologous thermostable NADP-dependent bacterial alcohol dehydrogenases in apo-and holo-enzyme forms have been crystallized. Self-rotation function analysis shows that both enzymes are tetramers of 22 symmetry.

Crystallographic studies and preliminary X-ray investigation of (S)-p-hy­droxy-mandelo­nitrile lyase from Sorghum bicolor (L.)

Crystallization of hydroxynitrile from Sorghum bicolor. Three different crystal forms were obtained.

A new crystal form of carboxypeptidase G₂ from Pseudomonas sp. strain RS-16 which is more amenable to structure determination

New crystals of carboxypeptidase G₂ are more amenable to structure determination of this zinc-exopeptidase with anticancer applications.