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
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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Hi,Fred,
Thank you very much.I will try to upload the mtz file after scala.
Qiang
2011/2/14 Vellieux Frederic
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 ------------------------------------------------------------------------
_______________________________________________ phenixbb mailing list [email protected] http://phenix-online.org/mailman/listinfo/phenixbb
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Vellieux Frederic