solvent refinement

Diao Jia-Sheng diao at HIS.SB.FSU.EDU
Wed Mar 5 12:33:08 EST 1997


Dear all:

  Right now I am refining one structure with one data set between 22-1.7A
resolution. I have carried out the positional refinement, B-factor refinement
and added 67 ordered water molecules into structure using 10-1.7A data. There
are two ways for me to go further with the structure refinement:

1. I'd like to include 22-10A data. Using 22-1.7A data, I expect to determine
several more ordered waters. Then I will carry out the bulk solvent refinement
using setup_bulksol.inp input file for a flat bulk solvent model.

2. After refinement using 10-1.7A data, I will directly carry out the bulk
solvent refinement using setup_bulksol.inp input file for a flat bulk solvent
model without determing several more ordered waters using 22-1.7A data.


Which way should I take?


Sincerely yours,

Jiasheng Diao







-- 
Diao Jiasheng

Institute of Molecular Biophysics,
Florida State University,
Tallahassee, FL 32306
email: diao at sb.fsu.edu





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