[phenixbb] cif_as_mtz : column labels

Pavel Afonine PAfonine at lbl.gov
Thu Dec 10 09:48:07 PST 2009


Hi Bryan,

I guess what you get in MTZ file after running phenix.cif_as_mtz is 
(F_meas_au, F_meas_sigma_au). TO be sure I would need the PDB code to 
check it. Not sure where R-free-flags come from since I don't see them 
in the list of labels below.

Pavel.


On 12/10/09 8:42 AM, Bryan W. Lepore wrote:
> a .cif has a bunch of labels (see below).  the output .mtz has three:
>
> FOBS, SIGFOBS, R-free-flags
>
> ... without getting anyones' hands dirty, are the F's merged from the 
> four correct columns, viz. F_plus, F_minus, (and sigmas)?
>
> -bryan (for pdb code, pls. off-list)
>
> labels in .cif :
> _refln.F_meas_au
> _refln.F_meas_sigma_au
> _refln.F_calc
> _refln.phase_calc
> _refln.pdbx_F_plus
> _refln.pdbx_F_plus_sigma
> _refln.pdbx_F_minus
> _refln.pdbx_F_minus_sigma
> _refln.pdbx_HL_A_iso
> _refln.pdbx_HL_B_iso
> _refln.pdbx_HL_C_iso
> _refln.pdbx_HL_D_iso
>
>
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