[ccp4bb] process data from two crystals in-house data
Dear all I have two data sets, 75 frames each from crystals of the same protein - same cell parameters/space group (P4). I could process them seperately each yielding 90% completeness but with poor multiplicity ( 2 ) If I merge the data sets using CAD, I loose the data reduction statistics of the combined data set. I do not have HKL2000. Which (free) tool can handle two different diffraction data sets, process them together to give a single final data statistics. Thanks and regards Thiyaga S. Thiyagarajan Centre of Excellence in Bioinformatics School of Biotechnology Madurai Kamaraj University Madurai - 625021 Ph: +91-9159224881 (cell)
Re: [ccp4bb] process data from two crystals in-house data
Hello, I would recommend to you XDS package, particularly XSCALE program (link to wiki page): http://strucbio.biologie.uni-konstanz.de/xdswiki/index.php/Xscale 28.03.2013 14:08, S. Thiyagarajan ?: Dear all I have two data sets, 75 frames each from crystals of the same protein - same cell parameters/space group (P4). I could process them seperately each yielding 90% completeness but with poor multiplicity ( 2 ) If I merge the data sets using CAD, I loose the data reduction statistics of the combined data set. I do not have HKL2000. Which (free) tool can handle two different diffraction data sets, process them together to give a single final data statistics. Thanks and regards Thiyaga S. Thiyagarajan Centre of Excellence in Bioinformatics School of Biotechnology Madurai Kamaraj University Madurai - 625021 Ph: +91-9159224881 (cell) -- Eugene Osipov Junior Research Scientist Laboratory of Enzyme Engineering A.N. Bach Institute of Biochemistry Russian Academy of Sciences Leninsky pr. 33, 119071 Moscow, Russia e-mail: e.m.osi...@gmail.com
Re: [ccp4bb] process data from two crystals in-house data
Sorry I am mentioning non-ccp4 software here: XDS processing (the 2 data sets separately); AIMLESS / TRUNCATE and checking the truncate plots to see if there are frames (Batches) that should better be discarded; if need be, XDS processing again, XSCALE, XDSCONV (option CCP4_F if you only want F, SIGF and FreeRFlag). HTH, Fred. On 28/03/13 11:08, S. Thiyagarajan wrote: Dear all I have two data sets, 75 frames each from crystals of the same protein - same cell parameters/space group (P4). I could process them seperately each yielding 90% completeness but with poor multiplicity ( 2 ) If I merge the data sets using CAD, I loose the data reduction statistics of the combined data set. I do not have HKL2000. Which (free) tool can handle two different diffraction data sets, process them together to give a single final data statistics. Thanks and regards Thiyaga S. Thiyagarajan Centre of Excellence in Bioinformatics School of Biotechnology Madurai Kamaraj University Madurai - 625021 Ph: +91-9159224881 (cell) -- Fred. Vellieux (B.Sc., Ph.D., hdr) ouvrier de la recherche IBS / ELMA 41 rue Jules Horowitz F-38027 Grenoble Cedex 01 Tel: +33 438789605 Fax: +33 438785494
Re: [ccp4bb] process data from two crystals in-house data
Hi - You can use Xia2 or, you can use Pointless (Find or Match Laue group) to combine the two datasets after Mosflm in one MTZ with common correct origin etc, and then use SCALA to scale them together. For more info: http://ccp4wiki.org/~ccp4wiki/wiki/index.php?title=Data_processing_with_CCP4 Its btw the same procedures (albeit for a different problem) as suggested a week ago under the subject Scaling with SCALA high and low resolution data sets A. On Mar 28, 2013, at 11:08, S. Thiyagarajan wrote: Dear all I have two data sets, 75 frames each from crystals of the same protein - same cell parameters/space group (P4). I could process them seperately each yielding 90% completeness but with poor multiplicity ( 2 ) If I merge the data sets using CAD, I loose the data reduction statistics of the combined data set. I do not have HKL2000. Which (free) tool can handle two different diffraction data sets, process them together to give a single final data statistics. Thanks and regards Thiyaga S. Thiyagarajan Centre of Excellence in Bioinformatics School of Biotechnology Madurai Kamaraj University Madurai - 625021 Ph: +91-9159224881 (cell) Anastassis (Tassos) Perrakis, Principal Investigator / Staff Member Department of Biochemistry (B8) Netherlands Cancer Institute, Dept. B8, 1066 CX Amsterdam, The Netherlands Tel: +31 20 512 1951 Fax: +31 20 512 1954 Mobile / SMS: +31 6 28 597791
Re: [ccp4bb] process data from two crystals in-house data
Hi I'd just integrate them individually with Mosflm, then merge the two MTZ files into one with Pointless(*), then scale with Aimless. (*) pointless hklin first.mtz second.mtz hklout pointless.mtz aimless hklin pointless.mtz hklout aimless.mtz should do the trick - pointless even works with a wild card if you have many mtz files to merge (not sure how many many can be, but it's certainly a lot more than 10), e.g. pointless hklin part_*.mtz hklout pointless.mtz Dead easy with normal CCP4 programs, RTM for pointless for further details. You can even do this in ccp4i *really easily*! On 28 Mar 2013, at Thu28 Mar 10:08, S. Thiyagarajan wrote: Dear all I have two data sets, 75 frames each from crystals of the same protein - same cell parameters/space group (P4). I could process them seperately each yielding 90% completeness but with poor multiplicity ( 2 ) If I merge the data sets using CAD, I loose the data reduction statistics of the combined data set. I do not have HKL2000. Which (free) tool can handle two different diffraction data sets, process them together to give a single final data statistics. Thanks and regards Thiyaga S. Thiyagarajan Centre of Excellence in Bioinformatics School of Biotechnology Madurai Kamaraj University Madurai - 625021 Ph: +91-9159224881 (cell) Harry -- ** note change of address ** Dr Harry Powell, MRC Laboratory of Molecular Biology, Francis Crick Avenue, Cambridge Biomedical Campus, Cambridge, CB2 0QH Chairman of European Crystallographic Association SIG9 (Crystallographic Computing)
