DL/SCI/R16

REFINEMENT OF PROTEIN STRUCTURES

November, 1980

 

 

Foreword

(v)

Practical aspects of stereochemically restrained refinement of protein structures.

by Wayne A. Hendrickson

1

Weighting in the restrained least squares refinement of protein structures.

by D.S. Moss

9

Use of CORELS for the refinement of biological macromolecules.

by Joel L. Sussman

13

New results on fast Fourier least-squares refinement technique.

by R.C. Agarwal

24

Block diagonal least squares refinement using fast Fourier techniques.

by E.J. Dodson

29

Refinement experiences using chain constraints in real space and energy restraints in reciprocal spaces.

by Wolfgang Steigemann

40

On the relationship between X-ray and energy refinement.

by R. Diamond

47

Summary of the main discussion period.

by A.C. Bloomer and P.R. Evans

51

Modelling disordered parts of protein crystals: a possible aid in crystallographic refinement.

by Jan Hermans

54

A novel technique to improve the quality of an electron-density map.

by T.N. Bhat and D.M. Blow

62

Phase extension and refinement at 1.37 Å resolution of Avian pancreatic polypeptide using a modified tangent formula.

by I.J. Tickle

64

Results and computational aspects of refinement on the CRAY-1.

by W. Pulford

69

The importance of refined structures to the understanding of enzyme action.

by A.R. Sielecki and M.N.G. James

78

Map improvement by the combination of partial structure and isomorphous phase information.

by D.W. Rice

88

Some refinement experiences with 2Zn insulin.

by Guy Dodson

95

Summary of the general discussion periods.

by John W. Campbell and Mike Elder

99