Dear Colleagues, Scaleit is a terrific program. Amongst its strengths already listed I would also mention its breakdown table with F so that in the strongest F reflections bin any systematic errors between the two data sets can show up if the Rfactor is greater than about 1%. Greetings, John Emeritus Professor John R Helliwell DSc
> On 26 Jul 2022, at 11:40, Eleanor Dodson > <[email protected]> wrote: > > > Not only does SCALEIT do the job - it presented useful plots and an > informative log file.. > Eleanor > (You need to run CAD hklin1 Xtal1.mtz hklin2 Xtal2.mtz ...and obviously the > columns from each Xtal will need different labels..) > >> On Tue, 26 Jul 2022 at 09:45, Phil Evans <[email protected]> wrote: >> If you give Pointless Fs, it squares them to Is (not correct if the Fs have >> been derived from the truncate procedure, but not too bad). It will then >> give you a comparison. If you give the two datasets to Pointless, labelling >> them as different datasets, you can use Aimless to compare them >> >> But as Andrew said, the appropriate CCP4 program is Scaleit: it’s old but >> still works and gives lots of statistics >> >> Phil >> >> Sent from my iPhone >> >>>> On 26 Jul 2022, at 09:37, Andrew Leslie - MRC LMB >>>> <[email protected]> wrote: >>>> >>> I think that POINTLESS works with intensities rather than structure >>> factors (I’m not sure if this can be changed). Also, SCALEIT gives a much >>> more detailed breakdown (R factors as a function of resolution and >>> differences in terms of sigmas etc) than POINTLESS WILL. >>> >>> Cheers, >>> >>> Andrew >>> >>>> On 26 Jul 2022, at 09:24, LEGRAND Pierre >>>> <[email protected]> wrote: >>>> >>>> Hello Mirek, >>>> >>>> A very quick approach for that is offered by pointless: >>>> >>>> pointless HKLREF 1_1_aimless.mtz HKLIN 2_1_aimless.mtz >>>> or >>>> pointless HKLREF 1_1_aimless.mtz XDSIN XDS_ASCII.HK >>>> >>>> You will obtain a table looking like that, taking into account to possible >>>> reindexing: >>>> >>>> Alternative indexing scores relative to reference >>>> Alternative reindexing Lklhd CC R(E^2) Number >>>> Cell_deviation >>>> 1 [h,k,l] 0.993 0.962 0.118 19150 >>>> 0.08 >>>> 2 [-k,h,l] 0.007 0.078 0.512 19150 >>>> 0.87 >>>> >>>> >>>> Best wishes, >>>> >>>> Pierre Legrand >>>> PROXIMA-1 Beamline >>>> Synchrotron SOLEIL >>>> >>>> De: "Nicolas Foos" <[email protected]> >>>> À: [email protected] >>>> Envoyé: Mardi 26 Juillet 2022 08:36:35 >>>> Objet: Re: [ccp4bb] Comparing two datasets >>>> >>>> Hi Mirek, >>>> >>>> I am pretty sure XSCALE will do that for you : >>>> https://xds.mr.mpg.de/html_doc/xscale_program.html >>>> >>>> If not, maybe have a look on SHELXC in SIR mode. >>>> >>>> Hope this help. >>>> >>>> Nicolas >>>> >>>> On 25/07/2022 21:52, Cygler, Miroslaw wrote: >>>> Hi, >>>> I would like to calculate the R-merge for Fs from two datasets processed >>>> from two different crystals. Tried to use Blend but got the message that >>>> Blend requires R. Downloaded R but do not know how to tell CCP4 where it >>>> is located on my Mac. Is there another program that would take two mtg >>>> files and merge the Fs? >>>> Any help would be greatly appreciated. >>>> >>>> >>>> Mirek >>>> >>>> >>>> >>>> >>>> >>>> To unsubscribe from the CCP4BB list, click the following link: >>>> https://www.jiscmail.ac.uk/cgi-bin/WA-JISC.exe?SUBED1=CCP4BB&A=1 >>>> >>>> -- >>>> Nicolas Foos PhD - ARISE fellow >>>> https://orcid.org/0000-0003-2331-8399 >>>> >>>> EMBL Grenoble, McCarthy Team >>>> 71 av. des Martyrs, >>>> 38000 Grenoble FRANCE >>>> >>>> +33 4 57 42 84 67 >>>> >>>> To unsubscribe from the CCP4BB list, click the following link: >>>> https://www.jiscmail.ac.uk/cgi-bin/WA-JISC.exe?SUBED1=CCP4BB&A=1 >>>> >>>> >>>> >>>> To unsubscribe from the CCP4BB list, click the following link: >>>> https://www.jiscmail.ac.uk/cgi-bin/WA-JISC.exe?SUBED1=CCP4BB&A=1 >>>> >>> >>> >>> To unsubscribe from the CCP4BB list, click the following link: >>> https://www.jiscmail.ac.uk/cgi-bin/WA-JISC.exe?SUBED1=CCP4BB&A=1 >>> >> >> To unsubscribe from the CCP4BB list, click the following link: >> https://www.jiscmail.ac.uk/cgi-bin/WA-JISC.exe?SUBED1=CCP4BB&A=1 >> > > To unsubscribe from the CCP4BB list, click the following link: > https://www.jiscmail.ac.uk/cgi-bin/WA-JISC.exe?SUBED1=CCP4BB&A=1 ######################################################################## To unsubscribe from the CCP4BB list, click the following link: https://www.jiscmail.ac.uk/cgi-bin/WA-JISC.exe?SUBED1=CCP4BB&A=1 This message was issued to members of www.jiscmail.ac.uk/CCP4BB, a mailing list hosted by www.jiscmail.ac.uk, terms & conditions are available at https://www.jiscmail.ac.uk/policyandsecurity/
