Français
6. Refinement of a crystallographic structure
6.1 Preamble
The aim of refining a crystallographic structure is not only to improve the model constructed in terms of atomic positions in the previous steps, but also to determine the parameters characterizing the movements of the atoms, in order to best represent the structure(s) present in the crystal. Generally speaking, the refinement of a biological macromolecule is a process of non-linear optimization of a certain function (to be defined) dependent on parameters and based on observations.
Broadly speaking, there are four parts to consider:
the score function to be optimized, which relates the parameters of the mathematical model of the crystal structure to the experimental...
The Ultimate Scientific and Technical Reference
This article is included in
Drugs and pharmaceuticals
This offer includes:
Knowledge Base
Updated and enriched with articles validated by our scientific committees
Services
A set of exclusive tools to complement the resources
Practical Path
Operational and didactic, to guarantee the acquisition of transversal skills
Doc & Quiz
Interactive articles with quizzes, for constructive reading
Refinement of a crystallographic structure
Validation and quality control of structures
Bibliography
Bibliography
Websites
Integrative structural biology
on a European scale, Instruct-ERIC https://www.structuralbiology.eu
a French infrastructure, FRISBI http://frisbi.eu
Biocrystallography reference...
Software tools
Data collection :
• HKL2000/HKL3000, MOSFLM, XDS
• expert systems: xia2, autoproc
Phasing MIR, MAD, SAD
• SHARP, SOLVE, CRANK2,SHELX
Molecular replacement :
• Phaser, Molrep, AMoRe, ARCIMBOLDO
• expert systems: MrBUMP, BALBES, MoRDa, AMPLE, SIMBAD...
The Ultimate Scientific and Technical Reference
