[phenixbb] Help for pdb deposition
qiang liu
qiangliuscu at gmail.com
Mon Feb 14 04:29:32 PST 2011
Hi,Fred,
Thank you very much.I will try to upload the mtz file after scala.
Qiang
2011/2/14 Vellieux Frederic <Frederic.Vellieux at ibs.fr>
> Hi,
>
> 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.
>
> Fred.
>
> 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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>
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