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Dear Sabine,<br>
<br>
<br>
Thank you for sending the mtz file so promptly.<br>
<br>
I am, however, unable to find any issue with this mtz file, either
using CCP4 utilities directly or running mtzchk.<br>
<br>
Please can you also send me the file mtzchk.2.log, referred to in
the error message you attached in your initial email.<br>
<br>
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 <br>
<br>
69.4650 124.6470 153.8770 90.0000 90.0000 90.0000
<br>
<br>
However, the cell dimensions of the mtz file you have sent me are<br>
<br>
63.4650 104.6470 113.8770 90.0000 90.0000 90.0000 <br>
<br>
<br>
Regards<br>
<br>
Andrew Sharff<br>
<br>
<br>
<div class="moz-cite-prefix">On 18/02/15 08:32, Sabine Schneider
wrote:<br>
</div>
<blockquote cite="mid:54E44E17.30101@cup.uni-muenchen.de"
type="cite">Hello everyone,
<br>
<br>
I am trying to run buster but I get the following error:
<br>
<br>
refine -p ../building/model.pdb -m ../data.mtz -d refine.1
<br>
<br>
ERROR : [refine-0022] a check of the input MTZ file
<br>
(/home/sabine/data.mtz)
<br>
gave an error - even after we tried to fix it. For
<br>
details see above and refine.1/mtzchk.2.log. If you
<br>
don't want to do these checks (and want to use the
<br>
MTZ file as it is): please use the command-line
<br>
option UseMtzchk="no". You'd be doing this at your
<br>
own risk and don't recommend this!
<br>
<br>
refine -p ../building/model.pdb -m ../data.mtz -d refine.1
UseMtzchk="no"
<br>
<br>
ERROR : [refine-0024] unable to get cell from MTZ file
<br>
<br>
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.
<br>
<br>
<br>
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)
<br>
<br>
<br>
* Dataset ID, project/crystal/dataset names, cell dimensions,
wavelength:
<br>
1 unknown
<br>
unknown
<br>
unknown170215
<br>
69.4650 124.6470 153.8770 90.0000 90.0000
90.0000
<br>
0.96500
<br>
<br>
<br>
Phenix, Refmac etc are happy with the file.
<br>
<br>
Anyone an idea what's wrong?
<br>
<br>
Thanks a lot!
<br>
<br>
Sabine
<br>
<br>
<br>
<br>
</blockquote>
<br>
<div class="moz-signature">-- <br>
<div class="moz-signature">
<title></title>
----------------------------------------------------------<br>
<b><font color="#3333ff">Dr. Andrew J. Sharff </font><font
color="#3333ff">D.Phil</font></b><b><font color="#3333ff"><br>
</font></b><font color="#3333ff"><font color="#000000">Research
Scientist
/ Software Developer<br>
Global Phasing Ltd<br>
Sheraton House<br>
Castle Park<br>
Cambridge CB3 0AX<br>
UK<br>
Tel: +(0)1223 353033<br>
Fax: +(0)1223 366889<br>
</font></font>
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