Organization

6/24/02


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Table of Contents

PPT Slide

Organization

PPT Slide

A common problem in physical sciences

Model fitting

Model fitting in crystallography

Key aspects in model fitting

Bayesian approach

Application of Bayes theorem

Maximum likelihood residual

Maximum likelihood refinement programs

Essential features of REFMAC5

Selected topic 1: TLS

Decomposition of ADPs

Rigid-body motion

TLS parameters

Use of TLS

Choice of TLS groups and resolution

What to do in REFMAC5

What to do with output

Example GAPDH

GAPDH before and after TLS

Refinement GAPDH

Contributions to equivalent isotropic Bs

Screw axis

Example GerE

Refinement GerE

Contribution to equivalent isotropic Bs

Bs from NCS related chains

Summary TLS

Selected topic 2: dictionary

Monomer description

Monomer library

Description of monomers

Monomer library (_chem_comp_atom)

Monomer library (_chem_comp_bond)

What happens when you run REFMAC5

SKETCHER

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PPT Slide

Future

People

Email: a.w.ashton@ccp4.ac.uk

Home Page: http://www.ccp4.ac.uk/

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