Journal of Applied Crystallography

Contents of Volume 30, Part 5, Number 1 (1 October 1997)

Cover illustration: A crystal of the protein phosphorylase b flash-cooled to 100 K in a 1 mm-diameter mohair loop prior to collection of X-ray diffraction data. Courtesy of Elspeth Garman and Stephen Lee, University of Oxford.

RESEARCH PAPERS

J. Appl. Cryst. (1997). 30, 527 - 531

Half-Crystal Energy and Enthalpy of Sublimation of Diuron: 3-(3,4-Dichlorophenyl)-1,1-dimethylurea

G. Pfefer, R. Sabbah and R. Boistelle

Synopsis

This study presents a comparison of the half-crystal energy calculated from structural data to the enthalpy of sublimation of some simple molecules such as normal octadecane, hexanedioic acid, diphenylmethanone, anthracene and a more complicated molecule: diuron [3-(3,4-dichlorophenyl)-1-1-dimethylurea].

J. Appl. Cryst. (1997). 30, 532 - 543

Integrated Intensities Using a Six-Circle Surface X-ray Diffractometer

E. Vlieg

Synopsis

The geometrical and resolution corrections are derived that occur in the measurement of the integrated intensities of surface diffraction rods for the case of a six-circle diffractometer.

SHORT COMMUNICATIONS

J. Appl. Cryst. (1997). 30, 544 - 546

Smoothing of low-intensity noisy X-ray diffraction data by Fourier filtering: application to supported metal catalyst studies

B. Mierzwa and J. Pielaszek

Synopsis

A Wiener filtering algorithm was used to smooth broad and noisy X-ray diffraction (XRD) patterns from highly dispersed catalysts with low metal loading. It enabled extraction of XRD patterns from the active phases of the catalysts interpretable in terms of phase composition.

J. Appl. Cryst. (1997). 30, 547 - 549

Probabilistic evaluation of similarity between pairs of three-dimensional protein structures utilizing temperature factors

O. Carugo and F. Eisenhaber

Synopsis

A probabilistic measure of structural similarity is proposed that takes into account the degree of spatial localization of atoms expressed in atomic displacement parameters.

J. Appl. Cryst. (1997). 30, 550

The use of the pseudo-Voigt function in the variance method of X-ray line-broadening analysis. Erratum

F. Sánchez-Bajo and F. L. Cumbrera

Synopsis

Correction to J. Appl. Cryst. (1997). 30, 427-430.

COMPUTER PROGRAMS

J. Appl. Cryst. (1997). 30, 551 - 554

STRATEGY: a program to optimize the starting spindle angle and scan range for X-ray data collection

R. B. G. Ravelli, R. M. Sweet, J. M. Skinner, A. J. M. Duisenberg and J. Kroon

Synopsis

A program for the determination of the optimal starting spindle angle and scan range for X-ray diffraction data collection is presented.

LABORATORY NOTES

J. Appl. Cryst. (1997). 30, 555 - 556

A flow cell suitable for time-resolved X-ray crystallography by the Laue method

G. Kurisu, A. Sugimoto, Y. Kai and S. Harada

Synopsis

A low-cost flow cell has been designed. This is suitable for time-resolved Laue crystallography.

J. Appl. Cryst. (1997). 30, 557 - 558

High-temperature furnace for INEL CPS 120

F. Muller, I. Rannou, L. Duclaux and J. M. Guet

Synopsis

A furnace able to reach 1123 K with a low-temperature gradient has been developed. It is designed to work on a curved CPS 120 detector with a transmission geometry.

J. Appl. Cryst. (1997). 30, 559 - 560

Protein crystallization with and without precipitants

J. Behlke, A. Marg and M. Paeschke

Synopsis

A new approach is presented to controlling the water vaporization rate using a vacuum pump to lower the pressure during the protein crystallization process. The successful application of the method for crystallization of adrenodoxin is described.

FAST COMMUNICATIONS

J. Appl. Cryst. (1997). 30, 561 - 563

A simplified, texture-based method for intensity determination of overlapping reflections in powder diffraction

W. Lasocha and H. Schenk

Synopsis

Powder diffraction intensities are almost always affected by texture (preferred orientation) and overlapping of the maxima, which make phase analysis or ab initio structure solution and refinement difficult or even impossible. An attempt at partial elimination of the problem of overlapping reflections using texture as an intensity-separating `device' is described.

Computer Program Abstracts

J. Appl. Cryst. (1997). 30, 565

ORTEP-3 for Windows - a version of ORTEP-III with a Graphical User Interface (GUI)

L. J. Farrugia

Synopsis

A version of ORTEP-III with a Graphical User Interface is presented.

J. Appl. Cryst. (1997). 30, 565 - 566

XRDIFF: simulation of X-ray diffraction patterns

S. Weber

Synopsis

A program that allows one to calculate the diffraction patterns for various X-ray diffraction techniques is presented.

J. Appl. Cryst. (1997). 30, 566 - 567

RSREF: interactive real-space refinement with stereochemical restraints for use during model-building

E. Blanc and M. S. Chapman

Synopsis

A program for interactive real-space refinement with stereo-chemical restraints for use during model-building is presented.

J. Appl. Cryst. (1997). 30, 567

FOURDEM: a demonstration program for Fourier synthesis and other crystallographic concepts

Th. Proffen and T. R. Welberry

Synopsis

A program that demonstrates Fourier synthesis and other crystallographic concepts is presented.

Crystallographers

J. Appl. Cryst. (1997). 30, 568

Software Reviews

Synopsis

ORTEP-3, reviewed by C. Barnes.

Books Received

Forthcoming Meetings and Short Courses

Calendar of Events

Copyright © 1997 International Union of Crystallography