[ccp4bb] Bug regarding cell dimensions in autoSHARP / SCALA

I am doing SAD phasing with the latest autoSHARP and CCP4 6.1.1 (SCALA version 3.3.9). The space group is P21 with unit cell dimension 52.67, 28.61 and 105.16. If I give the data as unmerged SHELX file, it happens that the third cell dimension become identical to the first when the data are mer

Re: [ccp4bb] Bug regarding cell dimensions in autoSHARP / SCALA

Clemens Vonrhein wrote: > > SCALA (as far as I know) gets its cell dimensions from the so-called > batch header (since each image could have a different cell it averages > those). So the problem isn't yet visible in your output - just do > > % mtzdmp CONVERT/F2MTZCOMBAT_peak.mtz -b > > and lo

[ccp4bb] Help with MR in P21

Dear all, I am trying to solve a structure at 2.05 A resolution by molecular replacement. The space group seems to be P21, with unit cell dimension 52.63, 29.43, 104.970 and beta = 95.60. Only one copy of the protein should be present in the asymmetric unit, with 58% of solvent content. The sea

Re: [ccp4bb] CNS v1.2 and unwanted introduction of OXT

efully the content of the segid field in your pdb input file. Michele Lunelli Department of Cellular Microbiology Max Planck Institute for Infection Biology Campus Charité Mitte Charitéplatz 1 D-10117 Berlin Chiacchiera con i tuoi amici in tempo reale! http://it.yahoo.com/mail_it/foot

[ccp4bb] Duration of a phaser job

log file. The search model consists of a polyala of 42 residues. Thank you, Michele Lunelli Department of Cellular Microbiology Max Planck Institute for Infection Biology Campus Charité Mitte Charitéplatz 1 D-10117 Berlin Chiacchiera con i tuoi amici in tempo reale! http

[ccp4bb] I/sigma in XDS output

resolution cutoff? Thank you in advance, Michele Lunelli MPI for Infection Biology Berlin - Germany

Re: [ccp4bb] CCP4 mailing list

Maybe some post is rejected because (incorrectly) marked as spam, it happens the same to me with yahoo.. Michele Thomas Stout wrote: Has anyone else noticed that they're only getting some of the postings on the CCP4 mailing list?

[ccp4bb] Question about strange MR solution

nning, as well as the Padilla-Yeates test. Is it possible, that I refined the structure in the wrong space group? Thank you in advance, Michele Lunelli

Re: [ccp4bb] XDS and overlaps

Simon Kolstoe wrote: I converted the resulting XDS_ASCII.HKL using xdsconv and then f2mtz ready for phaser and refmac. Sorry if this is obvious, but you should also run CAD after f2mtz, as reported at the end of the log file XDSCONV.LP. Michele

Re: [ccp4bb] hydrophobic surface representation

In the paper "Computational analyses of the surface properties of protein-protein interfaces" Acta Cryst. (2007). D63, 50-57, it is described how to do it using a GRID-type hydrophobic potential in CCP4MG. However, I could not find the corresponding menus in CCP4MG when I (quickly) tried. Mic

Re: [ccp4bb] Problems installing tasks to CCP4i - not yet solved.

the > arpwarp_setup.csh, I get the message: An interface to ARP/wARP is not > available. The ARP/wARP interface doesn't appear to have been installed. > > > Any further suggestions are most welcome. > > Cheers, > Klaas > > --- > Dr. Klaas Max > MDC Berlin

Re: [ccp4bb] space groups not supported by Refmac5

Dear Arefeh, Arp/warp works with standard space groups, therefore you have to reindex P21221 to P21212. In this message from Anastassis Perrakis you can find some advice: https://www.jiscmail.ac.uk/cgi-bin/webadmin?A2=ind0709&L=CCP4BB&T=0&F=&S=&P=100954 Michele Arefeh Seyedarabi wrote: > Hi,

[ccp4bb] Pseudo-translation?

Dear all, I have an orthorhombic crystal (pointless suggests most likely space groups P 2 21 21 or P 2 21 2) with two molecules expected in the asymmetric unit. Analyzing the native Patterson map I found the following peaks (in fractional coordinates): CELL 63.0400 117.2500 133.6500 90.