[Protein-crystallography] bulk solvent correction problems

michael nelson gnomenm at yahoo.com
Mon Jul 3 12:55:33 EST 2006


Dear all:
    I'm a newbie to x-ray crystallography.I have some difficulties applying bulk solvent correction using Xplor.
   I used the standard procedure implemented in xplor3.851 but the result was unsatisfactory.
  The low-resolution R-factors dropped but the high-resolution R-values increased about 7% percent.(Ksolv=0.22 and B-factor=39.29
    Here is the R-values before and after corretion:
   {      4.74,100.00,     4503,       0.2765,  0.2765  }, 
   {      3.76,  4.74,     4432,       0.2300,  0.2551  }, 
   {      3.29,  3.76,     4350,       0.2725,  0.2593  }, 
   {      2.99,  3.29,     4234,       0.3035,  0.2654  }, 
   {      2.77,  2.99,     4018,       0.3357,  0.2717  }, 
   {      2.61,  2.77,     3727,       0.3664,  0.2777  }, 
   {      2.48,  2.61,     3340,       0.3851,  0.2826  }, 
   {      2.37,  2.48,     2673,       0.3803,  0.2859  }},
 {{  (* resol.-range  #reflections    R-value  Accum.*)
   {      4.74,100.00,     4503,       0.2453,  0.2453  }, 
   {      3.76,  4.74,     4432,       0.2080,  0.2282  }, 
   {      3.29,  3.76,     4350,       0.2622,  0.2363  }, 
   {      2.99,  3.29,     4234,       0.3176,  0.2476  }, 
   {      2.77,  2.99,     4018,       0.3751,  0.2590  }, 
   {      2.61,  2.77,     3727,       0.4267,  0.2696  }, 
   {      2.48,  2.61,     3340,       0.4511,  0.2780  }, 
   {      2.37,  2.48,     2673,       0.4488,  0.2837  }},
   
  Your precious suggestions are highly appreciated.
   
  Mike

 		
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