[ccp4bb] LN2 cryocooling system - manufacturers

Dear all, By looking for manufacturers of LN2 cryocooling systems for in-house single-crystal X-ray diffractometers, I seems that Oxford Cryosystems is the only company nowadays providing such systems in Europe. In the past, we used to have such systems of Bruker and Oxford Instruments, but th

[ccp4bb] Off-topic - Cryojet5 - boiloff heater spare

discontinued in 2015 and they are no longer able to supply spares for it. Therefore, if anyone has spare parts for a Cryojet5, please get back to me? Thank you very much. Kristof Van Hecke Ghent University, Belgium

Re: [ccp4bb] Lowering R factor from small molecule structure

Dear Jacob, An R-value of 17% is indeed suspiciously high for a small molecule structure. Some thoughts: Are you sure the space group is correct? There might be twinning involved,. Have you checked the ’signs of twinning’ for small molecules? There might be disordered solvent molecules, which

[ccp4bb] SHELX - BIND instruction and connectivity list

Dear all, I’m sorry for the off-topic question. Using SHELX, I’m trying to get extra bonds between symmetry equivalents using the command ‘BIND’ and ‘EQIV’. However, although these bonds are visulised in e.g. Olex2, they do not show up in the connectivity list, hampering the addition of H-at

[ccp4bb] PhD position - Ghent University, Belgium

angle X-ray scattering (SAXS) techniques. Prior experience with small angle X-ray scattering (SAXS) techniques is highly recommended. We can offer a funded PhD position for a period of four years in total, with expected starting date of 01/01/2020. Regards Krist

[ccp4bb] Structure solution - hexapeptide

Dear all, I’m trying to solve a structure of a (modified) hexapeptide: - inhouse (very decent) data up to 0.8 Angstrom - average redundancy = 10 - according to the Matthews coefficient of 1.88 with 34.77 %solvent, there should be 3 Nmol/asym - ‘large’ unit cell of about a=54, b=54, c=12 - SG =

[ccp4bb] REMINDER: Invitation - School on X-ray and Neutron Diffraction Techniques - May 28-30 2018 - Ghent, Belgium

SPEAKERS!, please see the website: www.biophysics.be <http://www.biophysics.be/> Please do not hesitate to forward this to colleagues who might be interested. Looking forward seeing you on May 28-30, 2018! On behalf of the organizers: Kristof Van Hecke (UGent), Filip Meersman (UAnt

[ccp4bb] Invitation - School on X-ray and Neutron Diffraction Techniques - May 28-30 2018 - Ghent, Belgium

: www.biophysics.be <http://www.biophysics.be/> Please do not hesitate to forward this to colleagues who might be interested. Looking forward seeing you on May 28-30, 2018! On behalf of the organizers: Kristof Van Hecke (UGent), Filip Meersman (UAntwerpen) and Savvas Savvides (UGent)

Re: [ccp4bb] [ccp4bb] Twinning in space group Pc

Mittwoch, 13. August 2014 11:59 > An: CCP4BB@JISCMAIL.AC.UK > Betreff: Re: [ccp4bb] Twinning in space group Pc > > Hi, Pc may not be the space group for your crystal, if the molecule is > chiral. Seems like the data were forced to be reduced to a mirror_related > SG. Li

[ccp4bb] Twinning in space group Pc

Dear, I’m struggling with the following (small molecule) problem: We are trying to solve the structure of a metal-organic framework containing a chiral compound. The space group is most probably Pc, but when refining, SHELX gives the error “Possible racemic twin or wrong absolute structure -

Re: [ccp4bb] DNA geometry

Dear Sheng, On the website of the NDB (Nucleic Acid Database), there's plenty of links to software tools like 3DNA, Freehelix,.., which will do the trick. (I would recommend 3DNA) http://ndbserver.rutgers.edu/services/index.html Regards Kristof On 28 Aug 2012, at 09:57, cuisheng2007 wr

[ccp4bb] Melting point and heat of fusion

Dear, We're wondering what tools there are available in order to estimate the 'melting point' and 'heat of fusion' from a known crystal structure (e.g. coordinate file)..? It concerns mostly small molecules (> 100 atoms). Many thanks Kristof -------

[ccp4bb] Measuring dimensions of channels

Dear, Does anybody know a conventional method/program for measuring the dimensions (e.g. in Å), not the volume, of solvent channels in metal organic frameworks (MOF's)..? Thank you very much Kristof --- Kristof Van Hecke, PhD Biomolecular Archite

Re: [ccp4bb] recommendation for ammonium dihydrogen phosphate cryo

-- Kristof Van Hecke, PhD Biomoleculaire Architectuur Celestijnenlaan 200 F B-3001 Heverlee (Leuven) Tel: +32(0)16327477 --

[ccp4bb] Structure containing nickel ions from Ni-NTA column

Dear, I was wondering if anybody has experienced before the leakage of Ni- ions (from a Ni-NTA column) and additionally binding to specific sites in the protein structure..? Many thanks Regards Kristof -- Kristof Van Hecke, PhD Biomoleculaire

[ccp4bb] ARCIMBOLDO - successful solution

te the use and the further development/implementation of the program. Regards Kristof ------ Kristof Van Hecke, PhD Biomoleculaire Architectuur Celestijnenlaan 200 F B-3001 Heverlee (Leuven) Tel: +32(0)16327477 --

[ccp4bb] iMosflm 1.0.4 - font size

Dear, I've just installed the latest iMosflm 1.0.4, as well as the CCP4 6.1.13 suite (under Mac OS 10.5.8). However, where does iMosflm get its font sizes..? (these are quite big actually, and I'd like to reduce them) Thank you very much Sincerely Kristof

[ccp4bb] Restraint hydrogen bond Refmac

mac, or am I overlooking some other issues here..? Thank you very much. Regards Kristof Van Hecke ---------- Kristof Van Hecke, PhD Biomoleculaire Architectuur Celestijnenlaan 200 F B-3001 Heverlee (Leuven) Tel: +32(0)16327477 --

[ccp4bb] Modeling DNA triple helices - MORCAD

-Arpa, J.C. Gilbert, C. Lemaréchal J. Chim. Phys. Phys. Chim. Biol. 88, 2489 (1991). Many thanks Kristof -- Kristof Van Hecke, PhD Biomoleculaire Architectuur Celestijnenlaan 200 F B-3001 Heverlee (Leuven) Tel: +32(0)16327477 --

Re: [ccp4bb] Software for RNA model building

| |90-363 Lodz, Poland | |Phone: +48(42)6803215 | |Cell: +48 502897781 | |--| --------------- Kristof Van Hecke, PhD Biomolecular Architecture Celestijn

[ccp4bb] Structure idealisation Refmac_5.5.0072

ing to the number of cycles (default 10) used, different structural results are obtained, hence is there a means of estimating the ideal number of cycles to use..? Many thanks Kristof Van Hecke ------ Kristof Van Hecke, PhD Biomoleculaire Architectuur Celestijnenla

[ccp4bb] Error ARP/wARP MODE_WILSON

this kind..!? Is there a way to circumvent this please..? Many thanks Kristof Van Hecke Disclaimer: http://www.kuleuven.be/cwis/email_disclaimer.htm

[ccp4bb] differentiating cation and anions in high resolution structures

ea of what's the best strategy to follow in these cases..? many thanks Kristof ------ Kristof Van Hecke, PhD Biomoleculaire Architectuur Celestijnenlaan 200 F B-3001 Heverlee (Leuven) Tel: +32(0)16327477 -- Discla

[ccp4bb] HKL2MAP

Dear, I'm looking to obtain a copy from HKL2MAP..? Does anyone know who to contact and the correct email address please..? The email of Thomas Schneider ([EMAIL PROTECTED]) is apparently not working anymore. Many thanks Kristof -- Kristof Van Hecke

[ccp4bb] merohedral twinning problem

Dear, Sorry for the off-topic question. I'm facing a (probably) merohedral twinning problem, regarding a small molecule. Using Xprep, I get a Hexagonal P-lattice with cell: 18.014 18.014 22.048 90.00 90.00 120.00 Mean |E*E-1| = 0.902 [expected .968 centrosym and .736 non-centrosym]

Re: [ccp4bb] helix generator

] *** -- Kristof Van Hecke, PhD Biomoleculaire Architectuur Celestijnenlaan 200 F B-3001 Heverlee (Leuven) Tel: +32(0)16327477 -- Disclaimer: http://www.kuleuven.be/cwis/email_disclaimer.htm

[ccp4bb] convert and direction cosines

Dear, I was wondering if it is possible to preserve the direction cosines when converting an .mtz file (without scaling) to an .hkl file using the CCP4 program 'convert'..? (or perhaps another program..?) Many thanks Kristof ------ Kristof Van

[ccp4bb] program for distribution of distances

es... Thanks a lot Kristof ---------- Kristof Van Hecke, PhD Biomoleculaire Architectuur Celestijnenlaan 200 F B-3001 Heverlee (Leuven) Tel: +32(0)16327477 -- Disclaimer: http://www.kuleuven.be/cwis/email_disclaimer.htm

[ccp4bb] Phaser - NCS and Z-score

ules/AU as a one model in Phaser, I'm in the feeling that this should be ruled out..?? Has anyone noticed such a case before please..? Regards Kristof ---------- Kristof Van Hecke, PhD Biomoleculaire Architectuur Celestijnenlaan 200 F B-3001 Heverle

[ccp4bb] font size CCP4i

ust these...?? When installing under my (old) PPC running Tiger, this problem does not occur. Does anyone knows how to solve this please..? Many thanks Regards Kristof -- Kristof Van Hecke, PhD Biomoleculaire Architectuur C

[ccp4bb] OMIT map from Sfcheck

7;-nomit 2 -map -origin - out y') I got: "Last system error message: No such file or directory CCP4: Open failed: File: /Users/kristof/data/11mer/data2/ sfcheck_scr.dat " Does anyone know this problem please..? Many thanks Kristof -------

[ccp4bb] convert .cif to .mtz

thanks Kristof ---------- Kristof Van Hecke, PhD Biomoleculaire Architectuur Celestijnenlaan 200 F B-3001 Heverlee (Leuven) Tel: +32(0)16327477 -- Disclaimer: http://www.kuleuven.be/cwis/email_disclaimer.htm

[ccp4bb] Refmac extra restraint

6.0.2)...? And is it possible to specify this restraint for only two particular residues (e.g. T1 and G2)..? Many thanks Regards Kristof ---------- Kristof Van Hecke, PhD Biomoleculaire Architectuur Celestijnenlaan 200 F B-3001 Heverlee (Leuven) Tel:

Re: [ccp4bb] Protein interface prediction tool?

. -- Kristof Van Hecke, PhD Biomoleculaire Architectuur Celestijnenlaan 200 F B-3001 Heverlee (Leuven) Tel: +32(0)16327477 -- Disclaimer: http://www.kuleuven.be/cwis/email_disclaimer.htm

[ccp4bb] Pointless and space group P 4 3 2

istof -- Kristof Van Hecke, PhD Biomoleculaire Architectuur Celestijnenlaan 200 F B-3001 Heverlee (Leuven) Tel: +32(0)16327477 -- Disclaimer: http://www.kuleuven.be/cwis/email_disclaimer.htm

[ccp4bb] Poinless and space group P 4 3 2

istof -- Kristof Van Hecke, PhD Biomoleculaire Architectuur Celestijnenlaan 200 F B-3001 Heverlee (Leuven) Tel: +32(0)16327477 -- Disclaimer: http://www.kuleuven.be/cwis/email_disclaimer.htm

[ccp4bb] small molecule refinement GUI for Mac

Dear all, I'm looking for a small molecule refinement GUI for shelxl under Mac OSX (commercially or non-commercially available). Any suggestions are very welcome! Many thanks Sincerely Kristof -- Kristof Van Hecke, PhD Biomoleculaire Archite

[ccp4bb] antibumping restraint in Refmac

Dear, I was wondering what is the best method for applying 'anti-bumping' restraints in Refmac? (e.g. for preventing some specific water molecules coming too close to each other) Many thanks Greetings Kristof ------ Kristof Van Hecke, PhD Biom

[ccp4bb] DTT in crystallization conditions

could prevent dimerization..? Does anyone has got experience with this please..? Regards Kristof Van Hecke -- Kristof Van Hecke, PhD Biomoleculaire Architectuur Celestijnenlaan 200 F B-3001 Heverlee (Leuven) Tel: +32(0)163

Re: [ccp4bb] MarView on OSX

ilary Duff’s homepage with her photos, music, and more. http:// celebrities.live.com -- Kristof Van Hecke, PhD Biomoleculaire Architectuur Celestijnenlaan 200 F B-3001 Heverlee (Leuven) Tel: +32(0)16327468 -- Disclaimer: http://www.kuleuven.be/cwis/email_disclaimer.htm