Re: [ccp4bb] Difficult MR with MBP fusion protein

2014-05-16 Thread Gang Dong
Dear Randy, Over the last ~6 years, we have tried to use the MBP tag to enhance crystallization on >10 proteins. Only one that couldn't crystallize by itself in the end crystallized with the fusion tag. However, unfortunately, the target protein (~10 kDa) turned out to be in the big cavity of the

Re: [ccp4bb] report mosaicity

2014-05-16 Thread Jim Pflugrath
HKL-2000 has a menu button at the top "Report". If you click on that a report is generated with mosaicity range explicitly listed. It is probably not suitable to describe a crystal as having a single mosaicity value because mosaicity may be anisotropic. It should be obvious that a unit cell l

Re: [ccp4bb] report mosaicity

2014-05-16 Thread Edward A. Berry
If you "refine crystal mosaicity" (I assume there is a way to do that in the gui) then scalepack prints out a single value for the crystal (search the logfile for mosaicity) eab On 05/16/2014 12:07 PM, hongshi WANG wrote: Dear all, Thanks for all your reply and useful comment on this. Harry

Re: [ccp4bb] report mosaicity

2014-05-16 Thread hongshi WANG
Dear all, Thanks for all your reply and useful comment on this. Harry, You are right. I think there are individual mosaicity value corresponding to each image from scalepack. Clearly, we can get either average or range for report. best, Hongshi On Fri, May 16, 2014 at 2:26 AM, Harry Powell wro

Re: [ccp4bb] Difficult MR with MBP fusion protein

2014-05-16 Thread Randy Read
Dear Niu, When it works, crystallising a fusion protein can be great, with the big advantage that placing a model for the (known) carrier protein gives free phase information. Certainly there are examples of this working, but in the early days of this (20 years or so ago?), I remember hearing

Re: [ccp4bb] Difficult MR with MBP fusion protein

2014-05-16 Thread Raji Edayathumangalam
Hi Niu, Several things come to mind. First, it may not be trivial when the first component to be placed is ~20kDa and the second component (SU) is ~43kDa. The signal after placing the first component may be weak. Also, if the model for the smaller SU has low sequence identity with the target and y

Re: [ccp4bb] PDB passes 100,000 structure milestone

2014-05-16 Thread Patrick Shaw Stewart
Hi Joel and Jaime - very nice to hear from you. I hope everything is going well in Rehovot. Proteopedia is the natural place to put comments etc. However it might look more natural if there was more info there in the first place - ie if people gave more explanation about the significance of thei

Re: [ccp4bb] PDB Storage of Diffraction Images

2014-05-16 Thread esserlo
Hi Nat, okay. Looks like I missed this. Perhaps the data sets that I wish had Fiedel pairs didn't and this solidified my incorrect assumption(s) about pdb policy. So Fiedel pairs are there when deposited. What about storage of images? Is it coming soon - it feels like that it is about time

[ccp4bb] Difficult MR with MBP fusion protein

2014-05-16 Thread Niu Tou
Dear All, Recently we collected some data of a MBP fusion protein, at around 4A resolution. The protein itself is about half of the MBP size. However when we tried to solve it with MR, it failed. We tried to use MBP alone, homology model of target protein alone, and MBP+model. It is very strange t

Re: [ccp4bb] PDB Storage of Diffraction Images

2014-05-16 Thread Nat Echols
On Fri, May 16, 2014 at 7:12 AM, wrote: > Short of storing images, which is the ultimate preservation of primary > information, I have always been puzzled by the fact that the PDB only > stores > unique reflections i.e. no Friedel pairs even when provided. Is this > outdated > perhaps ? I remembe

[ccp4bb] PDB Storage of Diffraction Images

2014-05-16 Thread esserlo
Hello, for convenience I might ask the CCP4BB: does anyone know what the status of the PDB is with regard to the storage of diffraction images? I had the impression that this matter had been discussed as far back as ~15 years ago but what came out of it? Short of storing images, which is the ul

Re: [ccp4bb] Issue with Molecules per Asymmetric Unit for Molecular Replacement

2014-05-16 Thread R. M. Garavito
Matt, In addition to the suggestions of the others, have you done a simple self rotation function? It can tell you quite a bit about how things are packed and give you strict criteria for choosing one solution over another. As Roger said, choosing an even number of monomers in the ASU is a go

Re: [ccp4bb] PDB passes 100,000 structure milestone

2014-05-16 Thread Joel Sussman
16-May-2014 Dear Patrick, Proteopedia [http://proteopedia.org] uses exactly the same style for referencing published material. Proteopedia allows for the easy insertion of Pubmed and DOI references by only requesting from the user to enter the Pubmed or DOI ids. We have extended the same softwa

Re: [ccp4bb] FW: [ccp4bb] PDB passes 100,000 structure milestone

2014-05-16 Thread Lucas
2014-05-15 9:53 GMT-03:00 Colin Nave : > Of course exponential growth can’t go on forever – the hidden point behind > my question. > A nice example from another biological database is Swissprot. It had an exponential-like growth until 2009, and now it's somewhat linear: http://web.expasy.org/doc

[ccp4bb] Two postdoctoral positions available at UCL/Magnus Life Science

2014-05-16 Thread Tamas Yelland
Hi ccp4bb Two postdoctoral positions in X-ray crystallography/drug discovery are currently available at University College London/Magnus Life Science. Please see link for further details. http://www.magnuslifescience.co.uk/careers/ Best

Re: [ccp4bb] report mosaicity

2014-05-16 Thread Harry Powell
Hi I'm sure that a real HKL or Denzo/Scalepack expert will correct me, but my recollection is that you don't use any of the values from Denzo, but the value from Scalepack (see http://www.hkl-xray.com/sites/default/files/HKL2000manual/chapter3/step14-1.htm, for example). On 16 May 2014, at 0

Re: [ccp4bb] report mosaicity

2014-05-16 Thread Tim Gruene
-BEGIN PGP SIGNED MESSAGE- Hash: SHA1 Dear Hongshi, if the numbers do not vary too much, e.g. between 0.2 and 0.6, I would deposit the calculated mean. I would say that the reported mosaicity is not too important a figure for a publication. It is interesting when it comes to data collecti

[ccp4bb] AW: [ccp4bb] PDB passes 100,000 structure milestone

2014-05-16 Thread Herman . Schreuder
I am also in favor of two versions of the pdb: one archive version with all models as originally deposited including retracted and corrected versions, which are useful for educational purposes, and a curated version with only models that meet a minimum of validation criteria, including credible

[ccp4bb] AW: [ccp4bb] Issue with Molecules per Asymmetric Unit for Molecular Replacement

2014-05-16 Thread Herman . Schreuder
Dear Matt, 95% solvent is highly unlikely, but not impossible. Did you have a look at the crystal packing? Are there continuous crystal contacts in all three dimensions, or are there layers of molecules that are not connected? Are you sure your space group is P212121 and not one of the other se