[buster-discuss] Buster can't get cell from mtz?
asharff at globalphasing.com
Wed Feb 18 10:54:14 CET 2015
Thank you for sending the mtz file so promptly.
I am, however, unable to find any issue with this mtz file, either using
CCP4 utilities directly or running mtzchk.
Please can you also send me the file mtzchk.2.log, referred to in the
error message you attached in your initial email.
Can you also please confirm that the mtz file (data.mtz) that you sent
me is indeed the same file that you have run BUSTER on. I ask this
because in your initial email, the attatched program output you include
suggests that that the cell dimensions of the data are
69.4650 124.6470 153.8770 90.0000 90.0000 90.0000
However, the cell dimensions of the mtz file you have sent me are
63.4650 104.6470 113.8770 90.0000 90.0000 90.0000
On 18/02/15 08:32, Sabine Schneider wrote:
> Hello everyone,
> I am trying to run buster but I get the following error:
> refine -p ../building/model.pdb -m ../data.mtz -d refine.1
> ERROR : [refine-0022] a check of the input MTZ file
> gave an error - even after we tried to fix it. For
> details see above and refine.1/mtzchk.2.log. If you
> don't want to do these checks (and want to use the
> MTZ file as it is): please use the command-line
> option UseMtzchk="no". You'd be doing this at your
> own risk and don't recommend this!
> refine -p ../building/model.pdb -m ../data.mtz -d refine.1 UseMtzchk="no"
> ERROR : [refine-0024] unable to get cell from MTZ file
> The data were processed with xds and than converted to mtz and test
> reflections generated with xdsconv. I than also went from xds ->
> pointless -> aimless to mtz, with the same buster-errors.
> Colums are: FP, SIGFP, FreeRflag (xdsconv) or FreeR_flag, F_3.3,
> SIGF_3.3, DANO_3.3, SIGDANO_3.3, F_3.3(+), SIGF_3.3(+),
> F_3.3(-),SIGF_3.3(-) ISYM_3.3, IMEAN_3.3, SIGIMEAN_3.3, I_3.3(+),
> SIGI_3.3(+), I_3.3(-), SIGI_3.3(-) (aimless)
> * Dataset ID, project/crystal/dataset names, cell dimensions,
> 1 unknown
> 69.4650 124.6470 153.8770 90.0000 90.0000 90.0000
> Phenix, Refmac etc are happy with the file.
> Anyone an idea what's wrong?
> Thanks a lot!
*Dr. Andrew J. Sharff D.Phil**
*Research Scientist / Software Developer
Global Phasing Ltd
Cambridge CB3 0AX
Tel: +(0)1223 353033
Fax: +(0)1223 366889
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