Re: [ccp4bb] mmCIF as working format?

On 05/08/13 09:03, Tim Gruene wrote: having read Gerard Kleywegt's latest announcement on the wwPDB Workshop (1st August) made me wonder whether it is planned to introduce mmCIF as working format to users in addition to using it at e.g. the PDB, because I think that would make life

Re: [ccp4bb] Www

avinash singh avns.si...@gmail.com writes: wwdwwwy Wow, imagine the fluorescence from that… -- Ian ◎

Re: [ccp4bb] question about powder diffraction

Edward A. Berry ber...@upstate.edu writes: The plane will scatter, and all atoms in the plane will scatter in phase if angle of incidence equals angle of reflection. this is how a mirror reflects. Furthermore all the parallel planes will also reflect at this angle. Trouble is the beams

Re: [ccp4bb] problem in mtz2various

*** [...] This just means you have to choose one of the sets {FP, SIGFP, DP, SIGDP} or {F(+), F(-) SIGF(+), SIGF(-)} — you can’t have both. -- Ian Clifton ⚗ Phone: +44 1865 275677 Chemistry Research Laboratory Fax: +44 1865 285002 Oxford University ian.clif

Re: [ccp4bb] Question on Symmetry Axis Notation Convention

Ethan Merritt merr...@u.washington.edu writes: On Thursday, June 14, 2012 12:06:13 pm James Stroud wrote: Hello All, I would like to discuss symmetry axes, but I'm not sure what the notation convention is. For example, I'd like to say something about a 2(1) along the x-axis, but the phrase

Re: [ccp4bb] AW: [ccp4bb] Postdoctoral position - University of Edinburgh

Froehlich, Chris chris.froehl...@mdc-berlin.de writes: is there any program enclosed in CCP4 to convert a *.brix file or a *.mrc file into a CCP4.map file? If not, is there any other way to do so?` MAPMAN from Uppsala (http://xray.bmc.uu.se/usf/) can read BRIX (and write CCP4), not sure

Re: [ccp4bb] hkl2000 install

王瑞 wangrui...@gmail.com writes: I'm sorry for a little off-topic! I want to install HKL2000 on ubuntu11.10 32bits, but it produces a file named info not cr_info after run the access_prod program.And when I put info to /usr/local/lib directory and typingHKL2000 in terminal, it display:

Re: [ccp4bb] Today ...

Tom Murray-Rust tom.murray.r...@gmail.com writes: Hi Juergen, Your scheme as printed has two J's - so January and July are indistinguishable! I would suggest the letters should instead be JFMAYULGSOND. Happy apocalypse! Tom On 21 Dec 2012, at 01:52, Bosch, Juergen jubo...@jhsph.edu

[ccp4bb] How to make an unnatural amino acid ligand?

I need to make dictionaries for a ligand that includes an unnatural amino acid (D chirality, and unnatural side‐chain) amongst a short sequence of natural amino acids. Sounds easy, but how to do it? I’m thinking of first making my unnatural amino acid in isolation, then using an editor to fix up

Re: [ccp4bb] compiling Fortran 77 code on a Linux box (using gfortran ?)

Hi Fred, vellieux frederic.velli...@ibs.fr writes: [...] I get errors (at run time) of the type: At line 138 of file program.f (unit = 6, file = 'stdout') Fortran runtime error: Missing initial left parenthesis in format [...] Mmm, that kind of error rings a bell … is the relevant

Re: [ccp4bb] Why the name aimless

Martyn Winn martyn.w...@stfc.ac.uk writes: I think Phil saw something nasty in the woodshed ... HTH Martyn -Original Message- From: CCP4 bulletin board [mailto:CCP4BB@JISCMAIL.AC.UK] On Behalf Of Roberto Battistutta Sent: 02 May 2013 11:07 To: ccp4bb Subject: [ccp4bb] Why the

Re: [ccp4bb] adding gaussian noise to an mtz data column

On 04/02/11 12:40, Vellieux Frederic wrote: Before re-inventing the wheel... Is there anywhere some software (freely available software, I mean) that can add some Gaussian noise to data. The data is currently stored in a data column in an mtz (not phase data, but amplitudes, sigma

Re: [ccp4bb] Generating a PDB file for a known ligand

On 15/03/11 12:57, A Leslie wrote: … I then try using LIBCHECK standalone to get the PDB file. I get the same error if I use the FILE_CIF input keyword and give it the filename for ADN.cif, no surprise, as this is (I assume) what COOT does. I then copy over ADN.cif to my local

[ccp4bb] Plain‐text posting (was: Re: [ccp4bb] APBS)

would say the most universal email format is US-ASCII, format=flowed… -- Ian Clifton ⚗ Phone: +44 1865 275677 Chemistry Research Laboratory Fax: +44 1865 285002 Oxford University ian.clif...@chem.ox.ac.uk Mansfield Road Oxford OX1 3TA UK

Re: [ccp4bb] How to build N-terminal PCA?

Huayue Li lihua...@naver.com writes: I have got a problem on building the N-terminal pyroglutamic acid (PCA). I'm afraid I have successfully defined *.top, *.param and *.link files of PCA; and also successfully output *.mtf and *.pdb files. Everything seems right! I can not

Re: [ccp4bb] P3212--1's in Space Group Names?

Laurent Maveyraud laurent.maveyr...@ipbs.fr writes: this is explained in details in table 2.2.4.1 of vol A of International Tables of Crystallography (p 18 in my edition). For trigonal/hexagonal, the primary direction is along c, along the 3-fold (6-fold axis). It's the same in tetragonal

Re: [ccp4bb] cif-file macro?

Edwin Pozharski <pozharsk...@gmail.com> writes: > I expect this not to exist, but is there a way to define a variable in > a cif-file (e.g. a global esd target for, say, angles)? No, I don’t think either CIF or CIF2 have such variables/macros, I’m afraid. -- Ian Clifton ⚗

Re: [ccp4bb] Any suggestions?

"Dr. Isabel De Moraes" writes: > Any suggestions regarding to the positive densities? > Your pictures didn’t seem to make it as attachments, at least as received here. BW, -- Ian ◎

Re: [ccp4bb] (arcane) How to generate complete set of indices at low res

Frank von Delft <frank.vonde...@sgc.ox.ac.uk> writes: > No, the point is: uniqueify manages to not always do this. The “uniqueify” script depends on the “unique” program, which seems to contain a built‐in low‐resolution limit of 50Å. Could it be this isn’t always low enough? -- Ia

Re: [ccp4bb] (arcane) How to generate complete set of indices at low res

I wrote: > Frank von Delft writes: > >> No, the point is: uniqueify manages to not always do this. > > The “uniqueify” script depends on the “unique” program, which seems to > contain a built‐in low‐resolution limit of 50Å. Could it be

Re: [ccp4bb] photograph of Enraf-Nonius FAST detector

resolution. Enjoy. Hi Pierre, Ah, memory lane! Can you remember how long the FAST was in use on 9.6? I guess it was replaced by an early Mar. -- Ian Clifton ⚗ ℡: +44 1865 275677 Chemistry Research Laboratory ℻: +44 1865 285002 Oxford University : ian.clif...@chem.

[ccp4bb] “Bound ligand” versus “modified residue”

clear examples we found to illustrate the question.) Is there any reason to prefer one of these approaches over the other? Does it just depend on what ligands are already in the PDB? Thanks, -- Ian Clifton ⚗ ℡: +44 1865 275677 Chemistry Research Laboratory ℻: +44 1865 285002 Oxford

Re: [ccp4bb] flow rate for cooling stream?

Hello Patrick, On 02/07/2020 21:03, Patrick Loll wrote: [...] Does anyone have an estimate for the flow rate one would typically use for the cold nitrogen stream passing over a protein crystal in a standard data collection? [...] A Cryostream 700 works at 5 litres per minute (gas), I