[phenixbb] Help for pdb deposition

Vellieux Frederic Frederic.Vellieux at ibs.fr
Mon Feb 14 03:58:40 PST 2011


the mtz file you are trying to deposit is the mtz file obtained after 
refinement, which contains the map calculation coefficients. This is not 
what the PDB requires, they require the input mtz file for refinement 
(which should contain H K L FP SIGFP FreeRFlag). Simple as that... This 
mtz file is the mtz file obtained after data processing (either MOSFLM, 
XDS, D*TREK....) and generation of the Free Rfactor test set.


qiang liu wrote:
> Hi,Dear all,
>  Maybe it's a simple question for you,because I am a beginner in 
> crystallography. Recently I deposited a structure in the pdb and got a 
> reply bellow.
> "The deposited structure factor file is incomplete. We failed convert 
> the deposited mtz file to cif format. Please send me the correct SF 
> file including h, k, l, F, SigmaF (and/or I and SigmaI)and test flags 
> as an attachment."
>  The mtz file I uploaded is map_coeffs.mtz after refinement.The column 
> lables are listed.
>  type    column lable
>  H             H
>  H             K
>  H             L
>  F             2FOFCWT
>  P             PH2FOFCWT
>  F             2FOFCWT_no_fill
>  P             PH2FOFCWT_no_fill
>  F             FOFCWT
>  P             PHFOFCWT
>  So how can I get the parameters for deposition in PHENIX?  Any 
> suggestions will be appreciated! Thank you very much.
> Qiang Liu
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