Volume G: Definition and exchange of crystallographic data

fo r C R Y S T A L L O G R A P H Y Volume G describes the standard data exchange and archival file format (CIF) used throughout crystallography. It provides in-depth information vital for small-molecule, inorganic and macromolecular crystallographers, mineralogists, chemists, materials scientists, solid-state physicists and others who wish to record or use the results of a single-crystal or powder diffraction experiment. The volume also provides the detailed data ontology necessary for programmers and database managers to design interoperable computer applications. The accompanying CD-ROM contains the CIF dictionaries in machine-readable form and a collection of libraries and utility programs. This volume is an essential guide and reference for programmers of crystallographic software, data managers handling crystal-structure information and practising crystallographers who need to use CIF.

[1]  Haruki Nakamura,et al.  Announcing the worldwide Protein Data Bank , 2003, Nature Structural Biology.

[2]  K Henrick,et al.  EMDep: a web-based system for the deposition and validation of high-resolution electron microscopy macromolecular structural information. , 2003, Journal of structural biology.

[3]  T. N. Bhat,et al.  The Protein Data Bank , 2000, Nucleic Acids Res..

[4]  D. Cruickshank,et al.  Remarks about protein structure precision. , 1999, Acta crystallographica. Section D, Biological crystallography.

[5]  D S Moss,et al.  Rfree and the rfree ratio. I. Derivation of expected values of cross-validation residuals used in macromolecular least-squares refinement. , 1998, Acta crystallographica. Section D, Biological crystallography.

[6]  P E Bourne,et al.  Macromolecular Crystallographic Information File. , 1997, Methods in enzymology.

[7]  A T Brünger,et al.  Free R value: cross-validation in crystallography. , 1997, Methods in enzymology.

[8]  Philip E. Bourne,et al.  The mmCIF dictionary: community review and final approval , 1996 .

[9]  Peter D. Kwong,et al.  Structural basis of cell-cell adhesion by cadherins , 1995, Nature.

[10]  H. Monaco,et al.  Crystal structure of liganded and unliganded forms of bovine plasma retinol-binding protein. , 1994, The Journal of biological chemistry.

[11]  W. Hunter,et al.  Anthracycline-DNA interactions at unfavourable base-pair triplet-binding sites: structures of d(CGGCCG)/daunomycin and d(TGGCCA)/adriamycin complexes. , 1993, Acta crystallographica. Section D, Biological crystallography.

[12]  F. Allen,et al.  The crystallographic information file (CIF) : a new standard archive file for crystallography , 1991 .

[13]  R. Huber,et al.  Accurate Bond and Angle Parameters for X-ray Protein Structure Refinement , 1991 .

[14]  H. Berman,et al.  Crystal and molecular structure of a DNA fragment: d(CGTGAATTCACG). , 1991, Biochemistry.

[15]  Sydney R. Hall,et al.  The STAR file: a new format for electronic data transfer and archiving , 1991, J. Chem. Inf. Comput. Sci..

[16]  J. Zou,et al.  Improved methods for building protein models in electron density maps and the location of errors in these models. , 1991, Acta crystallographica. Section A, Foundations of crystallography.

[17]  R. Dixon,et al.  Crystallographic analysis of a complex between human immunodeficiency virus type 1 protease and acetyl-pepstatin at 2.0-A resolution. , 1991, The Journal of biological chemistry.

[18]  T. Jones,et al.  Between objectivity and subjectivity , 1990, Nature.

[19]  D. S. Moss,et al.  RESTRAIN: restrained structure-factor least-squares refinement program for macromolecular structures , 1989 .

[20]  E. Ulrich,et al.  Creation of a nuclear magnetic resonance data repository and literature database. , 1989, Protein sequences & data analysis.

[21]  W. Hendrickson,et al.  STEREOCHEMICALLY RESTRAINED CRYSTALLOGRAPHIC LEAST-SQUARES REFINEMENT OF MACROMOLECULE STRUCTURES , 1981 .

[22]  M. Sundaralingam,et al.  Conformational analysis of the sugar ring in nucleosides and nucleotides. A new description using the concept of pseudorotation. , 1972, Journal of the American Chemical Society.

[23]  E. Lattman,et al.  Representation of phase probability distributions for simplified combination of independent phase information , 1970 .

[24]  W. C. Hamilton.  Significance tests on the crystallographic R factor , 1965 .

[25]  V. Luzzati,et al.  Traitement statistique des erreurs dans la determination des structures cristallines , 1952 .