Re: [ccp4bb] Removing a ter line present in the middle of the chain

2017-11-06 Thread Eleanor Dodson
No - it is not. I have seen similar problems. Your atom records arent labelled as HETATM are they? That triggers strange behavior. Eleanor On 7 November 2017 at 07:13, Abhishek Anan wrote: > Are you adding the cif file of the unnatural amino acid on LIB in path > in refmac. > > Best, > Abhish

Re: [ccp4bb] Removing a ter line present in the middle of the chain

2017-11-06 Thread Abhishek Anan
Are you adding the cif file of the unnatural amino acid on LIB in path in refmac. Best, Abhishek On 11/7/17, Rashi Aggarwal wrote: > Dear all, > > I have an unnatural amino acid in my structure which I could successfully > add in coot. The amino acid is taking the right bonds when viewed with

[ccp4bb] Removing a ter line present in the middle of the chain

2017-11-06 Thread Rashi Aggarwal
Dear all, I have an unnatural amino acid in my structure which I could successfully add in coot. The amino acid is taking the right bonds when viewed with coot. However, the pdb file has a ter line just above the residue. If I remove this line and submit the pdb to refmac it again adds the ter li

Re: [ccp4bb] question about resolution bins in deposition

2017-11-06 Thread Pavel Afonine
See Table 1 and corresponding discussion here: http://journals.iucr.org/d/issues/2013/04/00/dz5273/dz5273.pdf Hope that hints you the answer. If not get back to me with questions. All the best, Pavel On Mon, Nov 6, 2017 at 7:18 PM, Eze Chivi wrote: > Hi, my PDB file lists only 4 resolution b

[ccp4bb] question about resolution bins in deposition

2017-11-06 Thread Eze Chivi
Hi, my PDB file lists only 4 resolution bins (full range: 1.6-19.1A). This is the first time I noted this behavior (It's used to be 20 bins). It is OK for deposition? It is need to rearrange statistics? How I can do that? Thank you very much. (I did my refinements in phenix, oops!, but the ccp4b

[ccp4bb] 3D stereo and pymol

2017-11-06 Thread Christine Gee
Hi, I have looked in the archive for posts about this, but there hasn't been one for about a year. Can anyone comment on whether they have managed to get a linux flavor and GeForce cards to work with pymol and/or coot 3D stereo? Geforce cards supposedly support openGL, but posts from October last

[ccp4bb] new EMBO workshop on "Molecular Neurobiology"

2017-11-06 Thread Elena Seiradake
Dear all, We would like to draw your attention to the first EMBO workshop on "Molecular Neurobiology", taking place on the beautiful island of Crete on 8-12 May 2018. http://meetings.embo.org/event/18-neurobiology The meeting brings together structural biologists & biophysicists with researche

[ccp4bb] Register today for the 5th BioXFEL International Conference!

2017-11-06 Thread Erin Uppington
Dear Colleagues, I am pleased to invite you to attend the 5th BioXFEL International Conference. Please feel free to distribute the information below to interested parties. Please refer to our website to see the most updated speaker list I apologize in advance for any duplicates. We hope to s

[ccp4bb] off-topic: cell lysis using Microfluidizer method

2017-11-06 Thread Bodo Sander
Dear all, in our institute we thought about buying the Microfluidizer LM-20 for cell disruption (https://www.microfluidicscorp.com/microfluidizers/lab-machines/lm20/). It would be nice if you shared your knowledge with us concerning the handling, robustness, the frequency of repairs or spare

Re: [ccp4bb] Regarding Patents

2017-11-06 Thread Bernhard Rupp
One unintended consequence of an increasingly translational research focused agenda is that science is steadily drifting towards milestone-oriented contract research. We are almost there already, with practically every grant gendered and mile-stoned with trumped-up relevance to the greater goo

[ccp4bb] Commercial Source for carba-NAD+

2017-11-06 Thread Matthew Bratkowski
Hello, I want to use carba-NAD+ (carbanicotinamide adenine dinucleotide), a non-hydrolyzable analogue of NAD+ for structural and functional studies of an enzyme. I have seen this compound used in several publications, but the publications either did not disclose the source of the compound or it w

Re: [ccp4bb] Radiation damage to the FAD in enzyme structure

2017-11-06 Thread Gerard Bricogne
Dear Martin, A more bleeding-edge type of experiment in the vein David is indicating would be to use a "rotation SFX" protocol to record complete data off one or very few crystals that will be completely exempt from radiation damage, as described in doi:10.1038/nmeth.2962 and in doi: 10.1073/

[ccp4bb] AW: Radiation damage to the FAD in enzyme structure

2017-11-06 Thread Herman . Schreuder
Dear Martin, For well-refined structures with low residuals, +/- 3 sigma levels (the standard coot contour levels) are very small on an absolute scale. How does your 2Fo-Fc map look like? Are there really big holes in the FAD for the missing atoms with almost zero 2Fo-Fc density? As others hav

Re: [ccp4bb] software/online server to map the protein-ligand interaction to sequence

2017-11-06 Thread Xavier ROBERT
Hello, ENDscript should do the job: http://endscript.ibcp.fr All the best, XR. On 06/11/2017 11:18, Abdul Ajees wrote: Dear All We would like to analyze a protein molecule, which has two chains. Both the chains are

Re: [ccp4bb] Radiation damage to the FAD in enzyme structure

2017-11-06 Thread David Schuller
Some alternative interpretations have been suggested, but if you think you are seeing radiation damage, you could try collecting data on several crystals and binning it by dose received. For comparison see: The catalytic pathway of horseradish peroxidase at high resolution. Berglund, et al. (2

Re: [ccp4bb] Radiation damage to the FAD in enzyme structure

2017-11-06 Thread Conn Mallett
Hi Martin, I am not sure which class of flavoprotein you are working with, but in many cases, one can alter the redox state of the FAD (or FMN) in the crystalline lattice and this sometimes changes the conformation of the isoalloxazine ring of the flavin and deviates from a simple planar isoall

[ccp4bb] Postdoc/PhD opportunities, Centre of Membrane Proteins and Receptors, University of Nottingham

2017-11-06 Thread Dmitry Veprintsev
The group of Prof. Dmitry Veprintsev at the Centre of Membrane Proteins and Receptors, University of Nottingham is looking for PhD and postdoc candidates. The overall research direction of the lab is developing approaches for incorporation of protein and systems dynamics of G protein-coupled recep

Re: [ccp4bb] Radiation damage to the FAD in enzyme structure

2017-11-06 Thread Claudia Binda
Dear Martin, we experienced the butterfly-like structure of FAD in monoamine oxidases but this was observed also in other flavoenzymes. Whether this is an intrinsic feature of these enzymes or something due to radation damage is not clear for each case. However, in our experience this bent conform

Re: [ccp4bb] Radiation damage to the FAD in enzyme structure

2017-11-06 Thread Karl Gruber
Dear Martin, a couple of years ago we had a similar problem with FAD degradation. In our case it was not caused by radiation damage, but we saw different ratios of intact and degraded FAD depending on the age of the crystals [Winkler et al., Nat. Chem. Biol. 4, 739-741 (2008)]. Best regards,

[ccp4bb] Radiation damage to the FAD in enzyme structure

2017-11-06 Thread Martin Malý
Dear colleagues, I am investigating a structure of a FAD-dependent enzyme. The electron density map suggests radiation damage to the FAD. It apparently is different from simple change of the redox state and "butterfly"-like structure. We did not find in literature possible products of radiation

[ccp4bb] software/online server to map the protein-ligand interaction to sequence

2017-11-06 Thread Abdul Ajees
Dear AllWe would like to analyze a protein molecule, which has two chains. Both the chains are structurally identical and have high sequence similarity. But both the chains have tendency to form different binding pockets with different ligands. In PDB, the chain A has five structures crystallize

Re: [ccp4bb] Regarding Patents

2017-11-06 Thread Pietro Roversi
Dear all, one of the most interesting documents in recent times on the matter of translational research and IP comes from the Wellcome Trust: https://wellcome.ac.uk/sites/default/files/transforming-uk-translation-20170725.pdf In particular, under committments 4-8, they spell out - although impl

[ccp4bb] Core EMDB developer position

2017-11-06 Thread Ardan Patwardhan
Dear all I have a position in my team which would be well suited for someone with a structural biology/bioinformatics background and some programming experience looking to move away from research and into a professional software development career path. The work involves maintaining, improving