[phenixbb] model_vs_data
Karolina Michalska
dziuba at amu.edu.pl
Wed Jan 25 13:00:26 PST 2012
On 25/1/2012, "Nathaniel Echols" <nechols at lbl.gov> wrote:
>On Wed, Jan 25, 2012 at 12:44 PM, Karolina Michalska <dziuba at amu.edu.pl> wrote:
>> Information extracted from PDB file header:
>> program_name : REFMAC
>> year : None
>> r_work : 0.15793
>> r_free : 0.19845
>> high_resolution : 1.45
>> low_resolution : 36.92
>> sigma_cutoff : None
>> matthews_coeff : None
>> solvent_cont : None
>> TLS : False (number of groups: 0)
>> After applying resolution and sigma cutoffs:
>> n_refl_cutoff : 26357
>> r_work_cutoff : 0.1450
>> r_free_cutoff : 0.1687
>>
>>
>> Can someone, please, explain why there is such a big difference in R
>> values? When I do refinement in phenix I get practically the same
>> results that Refmac produces.
>
>It could be twinning - the output should indicate this somewhere.
>What are the re-calculated r_work/r_free values without applying
>cutoffs?
>
>-Nat
They are the same:
Model_vs_Data:
r_work(re-computed) : 0.1450
r_free(re-computed) : 0.1687
I see also:
twinned : l,-k,h
Xtriage estimates twin fraction as 0.18% and most likely due to NCS
parallel to the twin axis. This is P21 space group.
Karolina
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