X-PLOR 98.1

Contents

in Insight release 98.0, December 1998

1. Overview

General enhancements

New features for X-ray crystal structure determination

New features for NMR structure determination

X-PLOR source code and release tree

X-PLOR program

X-PLOR release tree

2. Methodology

General enhancements

ABNR energy minimization routine

X-ray crystallographic refinement

Torsion angle dynamics for structure refinement

Maximum likelihood targets for structure refinement

Andersen thermal coupling

Bulk solvent scattering correction

Crystal structure deposition

MAD phasing

Data conversion

NMR structure determination

Torsion angle dynamics for NMR structure determination

Structure determination using ambiguous restraints

J-coupling and proton and 13C13 carbon chemical shift NMR refinement

Fast refinement using direct NOEs

Structure refinement using cross-correlated dipole-dipole relaxation rates

3. Example Scripts

Running X-PLOR

General example scripts

X-ray crystallography scripts

NMR structure determination scripts

A. References

B. File Formats

Crystallographic data files

Crystallographic map files