Chapter 7. Model Building and Refinement
Published Online: 5 JAN 2007
DOI: 10.1002/9783527610129.ch7
Copyright © 2007 Wiley-VCH Verlag GmbH & Co. KGaA
Book Title
X-Ray Crystallography of Biomacromolecules: A Practical Guide
Additional Information
How to Cite
Messerschmidt, A. (2007) Model Building and Refinement, in X-Ray Crystallography of Biomacromolecules: A Practical Guide, Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim, Germany. doi: 10.1002/9783527610129.ch7
Publication History
- Published Online: 5 JAN 2007
- Published Print: 15 DEC 2007
ISBN Information
Print ISBN: 9783527313969
Online ISBN: 9783527610129
- Summary
- Chapter
Keywords:
- model building;
- crystallographic refinement;
- principles of least squares;
- refinement by simulated annealing;
- refinement at atomic resolution;
- verification and accuracy of structure determination;
- determination of coordinate uncertainty;
- validation;
- protein data bank
Summary
This chapter contains sections titled:
Model Building
Crystallographic Refinement
Introduction
Principles of Least Squares
Constraints and Restraints in Refinement
Refinement by Simulated Annealing
The Maximum Likelihood Method
Refinement at Atomic Resolution
Verification and Accuracy of Structure Determination
Free R-Factor as a Tool for Cross-Validation in Structure Determination
Determination of Coordinate Uncertainty
Unrestrained Least-Squares Refinement
Restrained Least-Squares Refinement
Rough Estimation of Coordinate Uncertainties
Luzzati Plot
σA-Plot
The Diffraction-Component Precision Index
Validation of the Geometric and Stereochemical Parameters of the Structural Model
Validation of the Structural Model against the Experimental Data
Deposition of Structural Data with the Protein Data Bank