The SUPERFAMILY database in structural genomics

The use of the SUPERFAMILY hidden Markov model library in structural genomics is discussed. Target selection is addressed as well as its use for more general inquiry.

The prospects of protein nanocrystallography

Progress in the development of nanocrystallography is discussed and the remaining bottlenecks are highlighted.

Towards the automated evaluation of crystallization trials

A method for the classification of images from crystallization experiments is described.

Computational analysis of crystallization trials

A system for the automatic classification of images from crystallization trials for use in conjunction with a high-throughput robotic crystallization platform is described.

Automation of the collection and processing of X-ray diffraction data – a generic approach

Fully automated data collection and processing would greatly enhance the efficiency of third-generation synchrotron beamlines. A scheme for achieving this goal in a cost-effective and generic way is outlined.

Ongoing developments in CCP4 for high-throughput structure determination

An overview of the activities of the Collaborative Computational Project Number 4 in protein crystallography is presented.

Automated structure solution, density modification and model building

A procedure for fully automatic structure solution and initial model building is described

ACORN in CCP4 and its applications

ACORN facilitates ab initio phasing for protein structures with atomic resolution data. Dynamic density modification and real-space Sayre equation refinement are presented.

PHENIX: building new software for automated crystallographic structure determination

PHENIX, a new software system for automated crystallographic structure determination, is described.

The CCP4 molecular-graphics project

A new project to develop an open-source molecular-graphics package is described.

One-and-a-half wavelength approach

SAD phasing may often be successful in cases intended for MAD, leading to structure solution before the second MAD-wavelength data collection is finished. The background of SAD phasing is presented using various vector diagrams.

From information management to protein annotation: preparing protein structures for drug discovery

For high-throughput structure determination to have a transforming impact on drug discovery, a whole integrated system of information management, experimental design, quality control, reproducibility checks and in-depth structure analysis needs to be put in place. This is being performed by SGX.