Thank you all. What about the analysis? Does any program cluster the structures according to their structural similarity? Armando
> El 6 mar 2023, a las 15:58, Harry Powell > <0000193323b1e616-dmarc-requ...@jiscmail.ac.uk> escribió: > > Hi Eleanor > > According to > > https://www.ccp4.ac.uk/html/gesamt.html > > "Gesamt aligns two or more structures…” > > and > > https://www.ccp4.ac.uk/html/superpose.html > > "superpose aligns and superposes two or more protein structures…” > > But the real expert is probably Eugene. > > Harry > >> On 6 Mar 2023, at 14:55, Eleanor Dodson <eleanor.dod...@york.ac.uk> wrote: >> >> Does Superpose or GESAMT align multiple structures? >> And can either read the NMR format and apply alignment to MODEL 1 ; MODE:L 2 >> etc? >> Eleanor >> >> On Mon, 6 Mar 2023 at 14:53, Harry Powell >> <0000193323b1e616-dmarc-requ...@jiscmail.ac.uk> wrote: >> Or you could use Gesamt - also in CCP4. >> >> Harry >> >>> On 6 Mar 2023, at 13:15, Kay Diederichs <kay.diederi...@uni-konstanz.de> >>> wrote: >>> >>> Dear Armando, >>> >>> besides THESEUS, you could use SUPERPOSE (in CCP4) or USalign >>> (https://zhanggroup.org/US-align/). >>> In my tests, THESEUS sometimes crashed in different ways. USalign is very >>> robust; SUPERPOSE is fast. >>> >>> HTH, >>> Kay >>> >>> On Mon, 6 Mar 2023 08:35:20 +0100, Armando Albert <xalb...@iqfr.csic.es> >>> wrote: >>> >>>> Dear all, >>>> I want to align several structures we obtained from a fragment screening >>>> campaign and cluster them according to RMSD. >>>> Is MNYFIT still running? What else can I run? >>>> Thank you >>>> Armando >>>> >>>> ######################################################################## >>>> >>>> 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/ >>> >>> ######################################################################## >>> >>> 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/ >> >> ######################################################################## >> >> 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/ > > ######################################################################## > > 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/ ######################################################################## 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/
