X-PLOR

Contents

1. Overview

New features for X-ray crystal structure determination

New features for NMR structure determination

2. Methodology

X-ray crystallographic refinement

Torsion angle dynamics for structure refinement

Maximum likelihood targets for structure refinement

Andersen thermal coupling

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

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

Index