Re: [ccp4bb] [3dem] [ccpem] Which resolution?

2020-02-12 Thread Tim Gruene
Hi Marin, crystallography has long moved away from the term 'resolution', see e.g. https://www.cell.com/structure/fulltext/S0969-2126(18)30138-2. It is merely a ballpark number, and it is good to know whether crystallographic data were cut at 1, 2, or 3 Angstrom, but not very important. What c

Re: [ccp4bb] [3dem] [ccpem] Which resolution?

2020-02-12 Thread Marin van Heel
Dear Pavel, Your paper is one of the more elaborate ones on the issue with an exhaustive list of references! No wonder, since some 20 years ago, Bruno Klaholtz was a very successful post-doc in my group at Imperial in London. However, I have discussed this paper with Bruno at our Brazil School in 2

Re: [ccp4bb] [3dem] [ccpem] Which resolution?

2020-02-12 Thread Pavel Afonine
Interesting conversation! I see the 2017 paper is on bioRxiv. I wonder if it ever made into a peer reviewed journal (couldn't find quickly)? @Tim Gruene : have a look at d_model in https://www.ncbi.nlm.nih.gov/pubmed/30198894 which is sort of along similar lines of what you are hinting here. Pavel

Re: [ccp4bb] [3dem] [ccpem] Which resolution?

2020-02-12 Thread Marin van Heel
Hi Tim, Good to hear from you! No longer at PSI?? See... You are already touching upon one of the logical breaking points in the resolutiton story...! X-ray crystallography resolution criteria like R-factors make absolutely no sense outside the field of crystallography and of structural biology.

[ccp4bb] Postdoc opportunity in San Francisco

2020-02-12 Thread Oren R
Dear ccp4bb Subscribers, Would you like to use your expertise to combat important problems affecting public health? Are you interested in combining your skills in structural biology with quantitative genetic approaches? Do you enjoy working in a collaborative, intellectually stimulating envir

[ccp4bb] Job posting: Scientist level positions at DFCI, Boston

2020-02-12 Thread Hyuk-Soo Seo
Structural Biology Core at Dana-Farber Cancer Institute has multiple openings at Scientist levels. Please see the details and apply online using the links below. https://careers-dfci.icims.com/jobs/18426/research-fellow-dhe-paganon-lab/job https://careers-dfci.icims.com/jobs/18424/research-techn

[ccp4bb] Call for MX beamtime proposals at HZB, BESSY II, deadline March 01, 2020

2020-02-12 Thread Manfred S. Weiss
Dear all, the next MX-proposal application deadline: March 01, 2020 is approaching https://www.helmholtz-berlin.de/user/beamtime/proposals/index_en.html As usual, all proposals will be handled by our electronic user portal GATE, https://www.helmholtz-berlin.de/pubbin/hzbgate Hereby we would li

[ccp4bb] CCP-EM Icknield Model Building Workshop

2020-02-12 Thread Tom Burnley - UKRI STFC
Dear all, We are pleased to announce our annual 'Icknield Model Building Workshop' will take place 16-20 March at RAL/Diamond Light Source, Oxfordshire, UK This is a comprehensive course for EM model building covering advanced use of ARP/wARP, Buccaneer, CCP-EM, Coot, FlexEM, ISOLDE, LocScale,

[ccp4bb] Phenix workshop at ACA 2020 (San Diego)

2020-02-12 Thread Pavel Afonine
Dear Colleagues, please make a note of upcoming Phenix workshop focusing on crystallography and Cryo-EM tools for structure solution, August 2nd 2020 in San Diego, California. This is a day-long satellite workshop prior to ACA meeting. For schedule and registration see ACA 2020 web site: www.acame

[ccp4bb] Diacylglycerol

2020-02-12 Thread JUAN LUIS BENAVENTE FERNANDEZ
Dear all, I am working with a protein that is supposed to bind diacylglycerol and I would like to know if you know any methods or protocol to handle DAG during purification and/or for crystallization experiments. Thanks in advance. Juanlu #

Re: [ccp4bb] problem in structure solution of multidomain protein

2020-02-12 Thread John R Helliwell
Dear Rajnesh, I wonder about your chosen space group? I commend that you expand your diffraction data into P1, then run molecular replacement with Phaser in P1 and if a solution is determined by Phaser run the coordinates through Zanuda to determine the space group. Best wishes, John Emeritus Pr

[ccp4bb] AW: [EXTERNAL] Re: [ccp4bb] problem in structure solution of multidomain protein

2020-02-12 Thread Schreuder, Herman /DE
Dear Rajnesh, My experience with molecular replacement is that when you don’t have a model, you don’t get density. Only in exceptional cases (crystals with a very high solvent content) I see density for missing loops or domains, so missing density is very inconvenient, but no reason to be worri

Re: [ccp4bb] problem in structure solution of multidomain protein

2020-02-12 Thread Eleanor Dodson
At 3A finding missing domains is tricky.. Can you increase that resolution at all? Much easier at 2.5A! But I would refine and rebuild the 4 domains to the best possible maps, then see if there is any density unaccounted for. (You will have to lower the COOT default contour level I guess..) If

Re: [ccp4bb] problem in structure solution of multidomain protein

2020-02-12 Thread Boaz Shaanan
Hi, One other option is to run MR in Phaser in one run with the tetramer made of the 4 monomers as model 1 and the single monomer as model 2. The gui offers this option and there is also an example in the documentaion.  Cheers, Boaz Boaz Shaanan, Ph.D. Department of Life Sciences Ben Gurion U

Re: [ccp4bb] problem in structure solution of multidomain protein

2020-02-12 Thread Christian Roth
Hi, you mentioned that there is no electron density for your 5th domain. If there is nothing coming up even after refinement of the four domains, than maybe your 5th domain is not there, or so disordered that it doesn't show up. Christian On Wed, Feb 12, 2020 at 9:47 AM RAJNESH KUMARI YADAV wrot

Re: [ccp4bb] AW: [EXTERNAL] Re: [ccp4bb] Lattice-translocation defect (LTD)

2020-02-12 Thread Eleanor Dodson
I am no expert, but a) a very strong peak 7A from the origin means two molecules 7A apart?? Most unlikely .. The first thing to look at is the actual images - Lattice translation defects usually generate very streaky patterns. Integration programs can cleverly select a lattice and ignore the unpre

Re: [ccp4bb] AW: [EXTERNAL] Re: [ccp4bb] Lattice-translocation defect (LTD)

2020-02-12 Thread Harry Powell - CCP4BB
Hi Something else I should have mentioned - in iMosflm you can sum your images for viewing only if you have them as HDF5 or Pilatus CBF (as well as summing them for processing if you have HDF5). Harry > On 12 Feb 2020, at 10:18, Schreuder, Herman /DE > wrote: > > Hi Daniele, > > I agree

[ccp4bb] AW: [EXTERNAL] Re: [ccp4bb] Lattice-translocation defect (LTD)

2020-02-12 Thread Schreuder, Herman /DE
Hi Daniele, I agree with Wim that the first thing you should check is your space group and especially whether a ncs symmetry element has been mistakenly identified as being crystallographic. Since your Patterson peak is along w (c-axis), you have to change the space group for processing such, t

Re: [ccp4bb] Lattice-translocation defect (LTD)

2020-02-12 Thread Harry Powell - CCP4BB
Hi Apropos Mosflm - if you have HDF5 files from ESRF (or Diamond, probably elsewhere) you can sum the images internally to whatever rotation range per pseudo image you want (so if you have, say, 0.05º physical images you could process 0.1, 0.15, 0.20º, etc), provided you have installed Mosflm 7

Re: [ccp4bb] problem in structure solution of multidomain protein

2020-02-12 Thread RAJNESH KUMARI YADAV
Thanks Clemens and Lumbini for your help. I had tried both the things but none of them worked for this problem. On Wed, Feb 12, 2020 at 1:56 PM Clemens Vonrhein wrote: > Hi, > > MOLREP [1] has a nice feature of searching for structures in electron > density - with the known parts of your model f

Re: [ccp4bb] problems loading images in iMosflm under CCP4

2020-02-12 Thread Andrew Leslie
Dear Annette, Which version of iMosflm are you using? Version 7.2.2, that is currently distributed with the CCP4 suite, will not read Rigaku style Pilatus images (RIPI) correctly, you need version 7.3.0 that can be downloaded from the imosflm website: https://www.mrc-lmb.

Re: [ccp4bb] problem in structure solution of multidomain protein

2020-02-12 Thread Clemens Vonrhein
Hi, MOLREP [1] has a nice feature of searching for structures in electron density - with the known parts of your model fixed. Basically follow the recipe in [1] (search for "refmac.mtz" - but you can use any other set of amplitudes/phases as well). In your case the 4-domain model would be given to

Re: [ccp4bb] problem in structure solution of multidomain protein

2020-02-12 Thread Lumbini Yadav
Dear Rajnesh, Why don't you try refining the 4 domain structure initially. Once the R factor and R free value is sufficiently low then try to see if there is any density build up for domain 5. This has atleast worked for me. On Wed, 12 Feb 2020, 12:53 Rajnesh Kumari Yadav, wrote: > Hello everyon