Re: [phenixbb] model_vs_data

On 25/1/2012, "Nathaniel Echols" wrote:

On Wed, Jan 25, 2012 at 12:44 PM, Karolina Michalska 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