Re: [ccp4bb] how many stuck datasets are actually twinned?

2007-02-21 Thread Roberto Steiner
you not consider this a failed refinement). (My bias is that such data sets are almost never twinned and one should look elsewhere for the problem, but perhaps others know better.) Sue Sue Roberts Biochemistry Biopphysics University of Arizona [EMAIL PROTECTED] --- Dr. Roberto Steiner

Re: [ccp4bb] Question about glove boxes for protein crystallization

2007-02-23 Thread Roberto Steiner
Plas-labs (link below). http://www.plas-labs.com/ Thank you very much, Mathews Ps: If others are interested, I will post a summary. --- Dr. Roberto Steiner Randall Division of Cell and Molecular Biophysics New Hunt's House King's College London Guy's Campus London, SE1 1UL Phone +44 (0)20-7848

Re: [ccp4bb] Stop Refmac from refining B factors?

2007-04-18 Thread Roberto Steiner
Medical Center at Dallas 5323 Harry Hines Blvd.; ND10.214A Dallas, TX 75390-8816; U.S.A. Tel: +1 214 645 6381 Fax: +1 214 645 6353 --- Dr. Roberto Steiner Randall Division of Cell and Molecular Biophysics New Hunt's House King's College London Guy's Campus London, SE1 1UL Phone +44 (0)20-7848-8216

Re: [ccp4bb] A babyish question on coot

2007-05-29 Thread Roberto Steiner
can save me lots of time. Thanks Yanming -- Dr. Roberto Steiner Randall Division of Cell and Molecular Biophysics New Hunt's House King's College London Guy's Campus London, SE1 1UL Phone +44 (0)20-7848-8216 Fax +44 (0)20-7848-6435 e-mail [EMAIL PROTECTED]

Re: [ccp4bb] Setting drops with proteins that are hard to concentrate

2008-04-24 Thread Roberto Steiner
, and have received this message in error, please notify us immediately by reply e-mail and then delete it from your system. --- Dr. Roberto Steiner Randall Division of Cell and Molecular Biophysics New Hunt's House King's College London Guy's Campus London, SE1 1UL Phone +44 (0)20-7848-8216 Fax +44

[ccp4bb] Coot and Hs

2008-06-19 Thread Roberto Steiner
(that I know of) is to remove all Hs and generate them again (molprobity for example) prior to refinement. Cheers, Roberto --- Roberto Steiner Randall Division of Cell and Molecular Biophysics New Hunt's House King's College London Guy's Campus London, SE1 1UL Phone +44 (0)20-7848-8216 Fax +44

Re: [ccp4bb] generating omit maps

2008-12-11 Thread Roberto Steiner
program to generate omit maps. Thanks, Kathleen --- Roberto Steiner Randall Division of Cell and Molecular Biophysics New Hunt's House King's College London Guy's Campus London, SE1 1UL Phone +44 (0)20-7848-8216 Fax +44 (0)20-7848-6435 e-mail [EMAIL PROTECTED]

Re: [ccp4bb] Choosing MR solutions in the case of perfect twinning with P41212?

2009-02-05 Thread Roberto Steiner
Hi Francis, I would consider the possibility of a orthorhombic sg (a~b with twinning). If unlucky maybe even monoclinic. Cheers Roberto On 5 Feb 2009, at 18:10, Francis E Reyes francis.re...@colorado.edu wrote: It seems like this space group will be the death of me. I'm working on

Re: [ccp4bb] Off topic: Crystal degredation with age

2009-02-09 Thread Roberto Steiner
, Buffalo, NY 14203-1102 Phone: (716) 898 8631 Fax: (716) 898 8660 Email: esn...@hwi.buffalo.edu Telepathy: 42.2 GHz Heisenberg was probably here!Crystallization, how quaint! /dumb_question_off /lurk_mode_on --- Roberto Steiner Randall Division of Cell and Molecular Biophysics

Re: [ccp4bb] Twin refinement - selecting FreeR

2009-02-20 Thread Roberto Steiner
of Chemistry and Pharmacy Butenandtstrasse 5-13, Building F 81377 Munich Germany Phone: +49 (0)89 2180 77846 Fax: +49 (0)89 2180 77756 http://www.carellgroup.de/ --- Roberto Steiner Randall Division of Cell and Molecular Biophysics New Hunt's House King's College London Guy's Campus London, SE1 1UL Phone

[ccp4bb] postdoctoral position at King's College London

2009-03-09 Thread Roberto Steiner
of a research collaboration between the groups of Drs Sasi Conte and Roberto Steiner (Randall Division of Cell and Molecular Biophysics) and Professor Ajay Shah (Cardiovascular Division). Excellent infrastructure support is available to carry out the project. The salary is Grade 6, SP31

[ccp4bb] postdoctoral position at King's College London (2)

2009-03-09 Thread Roberto Steiner
Dear ccp4bb readers, £1,000 worth correction on my previous postdoc ad: London weighting is £2,323 and not £3,323. Apologies (all the rest is correct..), Roberto On 9 Mar 2009, at 09:49, Roberto Steiner wrote: Dear ccp4bb readers, --- King's College London

[ccp4bb]

2010-08-04 Thread Roberto Steiner
such function, just wandering if refmac could do it also. all suggestions are welcome. changyi --- Dr. Roberto Steiner Randall Division of Cell and Molecular Biophysics New Hunt's House King's College London Guy's Campus London, SE1 1UL Phone +44 (0)20-7848-8216 Fax +44 (0)20-7848-6435 e

Re: [ccp4bb] TLSMD Alignments

2010-08-24 Thread Roberto Steiner
Biochemistry Molecular Biology Division Department of Chemistry Biochemistry University of California, Los Angeles mi...@chem.ucla.edu --- Dr. Roberto Steiner Randall Division of Cell and Molecular Biophysics New Hunt's House King's College London Guy's Campus London, SE1 1UL Phone +44 (0)20-7848

Re: [ccp4bb] turn granular to crystal

2010-08-27 Thread Roberto Steiner
, they are rounded shaped and not so regular and also don't have sharp edges. See the attached pic. The current condition is PEG4000 and pH around 5. How can I improve this condition? Thanks a lot. granular.JPG --- Dr. Roberto Steiner Randall Division of Cell and Molecular Biophysics New

Re: [ccp4bb] Deposition of riding H [was: Deposition of riding H]

2010-09-15 Thread Roberto Steiner
not restrain the plane to lie in its current orientation. One can find other, earlier programs, but they are small molecule specific. Regards, Pavel. --- Dr. Roberto Steiner Randall Division of Cell and Molecular Biophysics New Hunt's House King's College London Guy's Campus London, SE1 1UL

Re: [ccp4bb] resolution limit stuck in Refmac5

2010-11-01 Thread Roberto Steiner
the original reflection file? Best Roberto Thanks for any thoughts, Jon Fleming Graduate Student Structural Biochemistry Laboratory (Huxford Lab) Department of Chemistry Biochemistry San Diego State University --- Dr. Roberto Steiner Randall Division of Cell and Molecular Biophysics New Hunt's

Re: [ccp4bb] issues with TLS refinement

2009-05-21 Thread Roberto Steiner
I might be wrong but it seems Garib has implemented some sort of line minimization for the tls part which causes the observed behavior. Garib? Roberto On 21 May 2009, at 00:39, Dima Klenchin klenc...@facstaff.wisc.edu wrote: The issue is: While running tls and restrained refinement, the

Re: [ccp4bb] quaternary structure comparison

2009-06-15 Thread Roberto Steiner
whether this arrangement that I see is something new I would like to perform a quaternary structure comparison. Is there any such tool available? A Google search wasn't very conclusive. Or is there a clever combination of available resources? Kind regards Eike --- Roberto Steiner Randall

Re: [ccp4bb] cyseteine modification

2009-08-19 Thread Roberto Steiner
You can also have a look at Active site structural features for chemically modified forms of rhodanese. Gliubich F, Gazerro M, Zanotti G, Delbono S, Bombieri G, Berni R. J Biol Chem. 1996 Aug 30;271(35):21054-61. Best Roberto On 19 Aug 2009, at 15:41, Debajyoti Dutta wrote: Dear Sir,

Re: [ccp4bb] Low Bfactor values for waters after TLS

2009-09-11 Thread Roberto Steiner
Hi Alasdair On 11 Sep 2009, at 09:46, Alasdair K. Mackenzie wrote: Greetings CCP4-ers, I have been running some TLS refinement which does wonders for my R/ Rfree values, but seems to give some spurious Bfactors/ADPs for the waters, e.g. B= 2. These low Bfactors appear relatively

Re: [ccp4bb] Alternative conformation in Mac Refmac5

2009-09-11 Thread Roberto Steiner
Hi Heidi, I have noticed the same thing. Went back to Refmac v93 (mac version) and side-chains stopped flying. Needs a fix. Best Roberto On 11 Sep 2009, at 10:59, Heidi Tuominen wrote: Hi all, I have updated lately to ccp4-6.1.2. I have Macintosh. Now I have problem with alternative

Re: [ccp4bb] Deposition of a BUSTER refined structure

2010-03-02 Thread Roberto Steiner
Dear Melanie On 2 Mar 2010, at 15:09, Melanie Vollmar wrote: Hi all I did my first deposition of a BUSTER refined structure and I was very surprised when I was asked for an estimated error of free R value and estimated error of bin free R value as well an ESD based on Luzzati Plot