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 5% 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 }},
{ 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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