Re: [ccp4bb] measure of anamolous signal

2010-06-29 Thread Vellieux Frederic
Vandu Murugan wrote: Dear all, I have collected a 2.7 angstrom home source data with Cu-Kalpha source for a protein with 6 cysteines, with a multiplicity of around 23. I need to know, is there any significant anamolous signal present in the data set, since there is no good model for my

Re: [ccp4bb] measure of anamolous signal

2010-06-29 Thread Tim Gruene
Dear Murugan, you can use the program hkl2map from Thomas Schneider, available at http://webapps.embl-hamburg.de/hkl2map/ It's a graphical interface to the programs shelx c/d/e which are available from http://shelx.uni-ac.gwdg.de/SHELX/index.html With SAD data you want to look at the d/sigma

Re: [ccp4bb] measure of anamolous signal

2010-06-29 Thread Graeme Winter
Hi Murugan, One useful indicator of raw anomalous signal is the ANOMPLOT graph from Scala - this shows the differences between reflections compared with the expected differences. If the gradient of the plot is 1 there's no more differences that you would expect. If the gradient is more than one

Re: [ccp4bb] measure of anamolous signal

2010-06-29 Thread Dirk Kostrewa
Dear Murugan, Am 29.06.10 11:05, schrieb Vandu Murugan: Dear all, I have collected a 2.7 angstrom home source data with Cu-Kalpha source for a protein with 6 cysteines, with a multiplicity of around 23. I need to know, is there any significant anamolous signal present in the data set,

Re: [ccp4bb] measure of anamolous signal

2010-06-29 Thread Frank von Delft
I've found the scala CC-anom significantly underestimates the anomalous signal, relative to e.g. xprep. I don't know why that is, but the latter seems to agree with what shelxd is happy with. Cheers phx On 29/06/2010 10:35, Graeme Winter wrote: Hi Murugan, One useful indicator of raw

Re: [ccp4bb] measure of anamolous signal

2010-06-29 Thread Phil Evans
I would say CC-anom 0.3 or even 0.2 (note that the scala CC-anom is defined on I not F) Phil On 29 Jun 2010, at 14:37, Frank von Delft wrote: I've found the scala CC-anom significantly underestimates the anomalous signal, relative to e.g. xprep. I don't know why that is, but the latter

Re: [ccp4bb] measure of anamolous signal

2010-06-29 Thread James Holton
Answering the question should I even bother trying? can be complicated, but I get asked that a lot at the beamline! I recently incorporated a number of data quality formulas into a little interactive web page here: http://bl831.als.lbl.gov/xtalsize.html which focuses on calculating how many

Re: [ccp4bb] measure of anamolous signal

2010-06-29 Thread Tim Gruene
On Tue, Jun 29, 2010 at 09:30:30AM -0700, James Holton wrote: Answering the question should I even bother trying? can be complicated, [...] -James Holton MAD Scientist Since 'trying' may only take a semi-experienced user about 30min until they could have a poly-Alanine trace of their

Re: [ccp4bb] measure of anamolous signal

2010-06-29 Thread Bernhard Rupp
parameters. The hkl2map graphs are enormously helpful for this purpose. BR -Original Message- From: CCP4 bulletin board [mailto:ccp...@jiscmail.ac.uk] On Behalf Of Tim Gruene Sent: Tuesday, June 29, 2010 2:29 AM To: CCP4BB@JISCMAIL.AC.UK Subject: Re: [ccp4bb] measure of anamolous signal Dear