If you want to merge them then you can use Pointless/Aimless/ctruncate, with the warning that the conversion from F to I is not ideal, and ctruncate should be set to regenerate F from I just as sqrt ie not apply the truncate procedure again. Pointless supersedes combat for this conversion Again, just for comparison use scaleit
Phil Sent from my iPhone > On 26 Jul 2022, at 13:33, Jon Cooper > <0000488a26d62010-dmarc-requ...@jiscmail.ac.uk> wrote: > > Hello again, as far as I can tell, the question is about two already > merged/unique datasets which Mirek wishes to merge into one. As far as I can > tell/remember, Scaleit is for scaling datasets side-by-side to get > isomorphous differences, etc, and I don't know of a way that you could get it > to merge 2 datasets as Mirek requested. Probably I am wrong but Scaleit > R-factors are different from R-merge, although the latter might be a bit > dubious in the circumstances. Anyway, I think the Combat route is a viable > way of achieving what the questioner wants to achieve ;-0 > > > Sent from ProtonMail mobile > > > > -------- Original Message -------- > On 26 Jul 2022, 12:25, John R Helliwell < jrhelliw...@gmail.com> wrote: > > 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 >> <0000176a9d5ebad7-dmarc-requ...@jiscmail.ac.uk> 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 <p...@mrc-lmb.cam.ac.uk> 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 >>>> <and...@mrc-lmb.cam.ac.uk> 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 >>>>> <pierre.legr...@synchrotron-soleil.fr> 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" <nicf...@embl.fr> >>>>> À: CCP4BB@JISCMAIL.AC.UK >>>>> 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 > > > 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/
