[phenixbb] model_vs_data

[Karolina Michalska]

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