On the handling of atomic anisotropic displacement parameters

被引：46

作者：

Grosse-Kunstleve, RW ^{[1
]}

Adams, PD ^{[1
]}

机构：

[1] Univ Calif Berkeley, Lawrence Berkeley Lab, Berkeley, CA 94720 USA

来源：

JOURNAL OF APPLIED CRYSTALLOGRAPHY | 2002年 / 35卷

关键词：

D O I：

10.1107/S0021889802008580

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

A number of conventions for the parameterization of atomic anisotropic displacements are used in the literature and in crystallographic programs. Here we summarize the commonly used conventions, with a special emphasis on their application in macromolecular crystallography. We then describe a new software toolbox for the handling of the various parameterizations of atomic anisotropic displacements and their interconversion. All algorithms are integrated into the freely available Computational Crystallography Toolbox.

引用

页码：477 / 480

页数：4

共 14 条

[1] The Protein Data Bank
Berman, HM
Westbrook, J
Feng, Z
Gilliland, G
Bhat, TN
Weissig, H
Shindyalov, IN
Bourne, PE
[J]. NUCLEIC ACIDS RESEARCH, 2000, 28 (01) : 235 - 242
[2] BRICOGNE G, 2001, INT TABLES CRYSTALLO, VB
[3] SIR2000, a program for the automatic ab initio crystal structure solution of proteins
Burla, MC
Camalli, M
Carrozzini, B
Cascarano, GL
Giacovazzo, C
Polidori, G
Spagna, R
[J]. ACTA CRYSTALLOGRAPHICA A-FOUNDATION AND ADVANCES, 2000, 56 : 451 - 457
[4] Burnett M.N., 1996, ORTEP-III: Oak Ridge Thermal Ellipsoid Plot Program for Crystal Structure Illustrations
[5] GIACOVAZZO C, 1992, FUDNAMENTALS CRYSTAL
[6] The Computational Crystallography Toolbox:: crystallographic algorithms in a reusable software framework
Grosse-Kunstleve, RW
Sauter, NK
Moriarty, NW
Adams, PD
[J]. JOURNAL OF APPLIED CRYSTALLOGRAPHY, 2002, 35 : 126 - 136
[7] Algorithms for deriving crystallographic spacegroup information. II. Treatment of special positions
Grosse-Kunstleve, RW
Adams, PD
[J]. ACTA CRYSTALLOGRAPHICA A-FOUNDATION AND ADVANCES, 2002, 58 : 60 - 65
[8] *INT STAND ORG ISO, 1998, 14882 ISO IEC INT ST
[9] Efficient anisotropic refinement of macromolecular structures using FFT
Murshudov, GN
Vagin, AA
Lebedev, A
Wilson, KS
Dodson, EJ
[J]. ACTA CRYSTALLOGRAPHICA SECTION D-STRUCTURAL BIOLOGY, 1999, 55 : 247 - 255
[10] Refinement of macromolecular structures by the maximum-likelihood method
Murshudov, GN
Vagin, AA
Dodson, EJ
[J]. ACTA CRYSTALLOGRAPHICA SECTION D-STRUCTURAL BIOLOGY, 1997, 53 : 240 - 255

← 1 2 →