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
PPT Slide
PPT Slide
Future
People
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