Re: [ccp4bb] Comparing two datasets

Best wishes, Pierre Legrand PROXIMA-1 Beamline Synchrotron SOLEIL De: "Nicolas Foos" mailto:nicf...@embl.fr>> À: CCP4BB@JISCMAIL.AC.UK<mailto:CCP4BB@JISCMAIL.AC.UK> Envoyé: Mardi 26 Juillet 2022 08:36:35 Objet: Re: [ccp4bb] Comparing two datasets Hi Mirek, I am pretty sure

Re: [ccp4bb] [EXTERNAL] Re: [ccp4bb] Comparing two datasets

fr> wrote: > > >>>>> > > >>>>> Hello Mirek, > > >>>>> > > >>>>> A very quick approach for that is offered by pointless: > > >>>>> > > >>>>> pointless HKLREF 1

Re: [ccp4bb] Comparing two datasets

y 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 > >>>>&

Re: [ccp4bb] Comparing two datasets

t;>>>> 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 >>>>&g

Re: [ccp4bb] Comparing two datasets

: >> >> Alternative indexing scores relative to reference >>Alternative reindexingLklhd CC R(E^2)Number >> Cell_deviation >> 1 [h,k,l] 0.9930.9620.118 >> 19150 0.08 >> 2 [-k,h

Re: [ccp4bb] Comparing two datasets

t; 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: >&

Re: [ccp4bb] Comparing two datasets

;>>> >>>> Alternative indexing scores relative to reference >>>>Alternative reindexingLklhd CC R(E^2)Number >>>> Cell_deviation >>>> 1 [h,k,l] 0.9930.9620.118 19150 >

Re: [ccp4bb] Comparing two datasets

[h,k,l] 0.9930.9620.118 > 19150 0.08 > 2 [-k,h,l] 0.0070.0780.512 > 19150 0.87 > > > Best wishes, > > Pierre Legrand > PROXIMA-1 Beamline > Synchrotron SOLEIL > > --

Re: [ccp4bb] Comparing two datasets

0.9930.9620.118 19150 >> 0.08 >> 2 [-k,h,l] 0.0070.0780.512 19150 >> 0.87 >> >> >> Best wishes, >> >> Pierre Legrand >> PROXIMA-1 Beamline >> Synchrotron SO

Re: [ccp4bb] Comparing two datasets

0.118 19150 > 0.08 > 2 [-k,h,l] 0.0070.0780.512 19150 > 0.87 > > > Best wishes, > > Pierre Legrand > PROXIMA-1 Beamline > Synchrotron SOLEIL > > De: "Nicolas Foos" > À: CCP4BB@JISCMAIL.AC.UK >

Re: [ccp4bb] Comparing two datasets

MAIL.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 | https://xds.mr.mpg.de/html_doc/xscale_program.html ] If not, maybe have a look on SHE

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

Re: [ccp4bb] Comparing two datasets

Hello, I looked thru the program list in ccp4i and Combat caught my eye. Seems you can input an MTZ file of amplitudes and output a multirecord MTZ, and you can specify a batch number. If you did the same for your second dataset with a different batch number you could then append them with

Re: [ccp4bb] Comparing two datasets

I think that SCALEIT should be able to do this. This was originally designed to compare Fs for Native and heavy atom derivate data, but can compare any two similar datasets (ie those that can sensibly be scaled together). You will need to merge the two mtz files first. Cheers, Andrew > On 25