Re: [ccp4bb]: Conclusion of bulk solvent corrected fo-fc map

[Mark DePristo <mdepristo@cryst.bioc.cam.ac.uk>]

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The default values (for refmac5.1.24) are:

  THERMAL FACTORS
           Weight= 1.00
      Main chain bond (1-2 neighbour)         1.50A**2
      Main chain angle (1-3 neighbour)        2.00A**2
      Side chain bond                         3.00A**2
      Side chain angle                        4.50A**2

The looser parameter set is enabled by:

	BFAC  1  5  6  6  7.5

which produces:

  THERMAL FACTORS
           Weight= 1.00
      Main chain bond (1-2 neighbour)         5.00A**2
      Main chain angle (1-3 neighbour)        6.00A**2
      Side chain bond                         6.00A**2
      Side chain angle                        7.50A**2

Mark

On Thursday, March 13, 2003, at 01:44 PM, wgscott@chemistry.ucsc.edu 
wrote:

> Please let us know what weightings you are now using.
>
>
>>  One definite conclusion (thanks to Ian Tickle) is that the default 
>> B-factor restraints in refmac are definitely too tight (and incorrect 
>> in the HTML documentation).  Loosening them up  ...
>
>

Mark DePristo
Ph.D. Candidate
Dept. of Biochemistry
Cambridge University
mdepristo@cryst.bioc.cam.ac.uk
http://www-cryst.bioc.cam.ac.uk/~mdepristo/