Andrew Dore wrote:
Dear ccp4 comrades,
I have a problem I hope someone can help with. I am attempting to
index and integrate
a number of datasets which will all index (with mosflm) and scale
(with scala) in P21 with
low penalty scores and low Rmerge respectively.
However, when ipmosflm integrates, about 75% of the spots below 7
angstroms are
not predicted and even some spots to 4 angstroms are not predicted.
Changing to higher or lower symmetry spacegroups does not help,
increasing mosaicity
helps to increase marginally the number of spots being integrated,
but I don't think
this is the problem. Xtriage etc. show the data is not twinned.
Any help/ideas would be very welcome .....
Cheers,
Andy Dore
The Institute of Cancer Research: Royal Cancer Hospital, a charitable Company
Limited by Guarantee, Registered in England under Company No. 534147 with its
Registered Office at 123 Old Brompton Road, London SW7 3RP.
This e-mail message is confidential and for use by the addressee only. If the
message is received by anyone other than the addressee, please return the
message to the sender by replying to it and then delete the message from your
computer and network.
Can you successfully optimize the unit cell parameters in the GUI in
three batches over a 45-90 degree range prior to full integration? If
this doesn't work well, you may have multiple lattices in your
diffraction data. This issue bit me with an otherwise really nice data
set. I could really only index a few frames at a time, and there were a
significant number of unpredicted spots due to the other lattices
present. Close inspection of the data, and failure to successfully
optimize unit cell parameters over a wide rotation range pointed out the
problem.
Cheers,
--
------------------------------------------------------------------------
Roger S. Rowlett
Professor
Colgate University Presidential Scholar
Department of Chemistry
Colgate University
13 Oak Drive
Hamilton, NY 13346
tel: (315)-228-7245
ofc: (315)-228-7395
fax: (315)-228-7935
email: [EMAIL PROTECTED]
