Re: [ccp4bb] strange MR problem

2011-12-13 Thread Tim Gruene
-BEGIN PGP SIGNED MESSAGE- Hash: SHA1 Dear , Can you clearify what you mean by the sentence when i tried to use the MR solution generated in phenix with the mtz file from ccp4 the model shows a lot of clashes? I do not understand what you need the mtz file for in order the check for

Re: [ccp4bb] artificial tetramer

2011-12-13 Thread Eleanor Dodson
I am a bit puzzled - do you know the direction of the rotation axis which can be converted to polar phi/psi angles, a mid point you want to rotate about, and the distance of the centre of mass of your molecule from that point, from which you could find the tranlation shift? If so I could

Re: [ccp4bb] artificial tetramer

2011-12-13 Thread Eleanor Dodson
Do you mean just any tetramer? If so, Why not use an existing one - eg haemoglobin.. Eleanor On 12/12/2011 09:42 PM, Fred wrote: I only want to produce an artificial tetramer. Em 12-12-2011 19:41, Jacob Keller escreveu: Can you clarify your reason for doing this? JPK On Mon, Dec 12, 2011

Re: [ccp4bb] PHENIX vs REFMAC refinement had me fooled

2011-12-13 Thread Eleanor Dodson
PHIC wont do any harm - you may need it for various reasons - I use it mostly as input for a DANO map to check out possible metal sites.. The reason for not using a refmac output mtz as input for the next run is 1) the refmac output Fobs has been scaled by the anisotropic scale so all

Re: [ccp4bb] strange MR problem

2011-12-13 Thread Eleanor Dodson
csymmatch pdbin-ref my_favorite.pdb pdbin the-other.pdb -origin-hand This should move the-other.pdb to overlay my-favorite.pdb It WONT relabel the Chain IDs though.. Eleanor On 12/13/2011 04:26 AM, intekhab alam wrote: Hi All I have a 3.0A dataset of a protein-protein complex. I used one

[ccp4bb] Early Stage Researcher (PhD Fellowship)

2011-12-13 Thread jens Preben Morth
Dear ccp4bb on behalf of Ludvig Sollid, I would like to announce the following PhD studentships. We are seeking to fill two fully funded PhD fellowships (Early Stage Researcher, SKO 1017, stipendiat) in the biochemistry and immunology of coeliac disease for the Marie Curie Initial Training

[ccp4bb] Experimental Postdoctoral Position in High Throughput Small Molecule Ligand Screening

2011-12-13 Thread Forness, Jessica D
Experimental Postdoctoral Position in High Throughput Small Molecule Ligand Screening Outstanding postdoctoral applicants to work jointly with Drs. Julia Kubakek, Mark Hay and Jeffrey Skolnick at the Georgia Institute of Technology are sought with the following qualifications: * Extensive

Re: [ccp4bb] PHENIX vs REFMAC refinement had me fooled

2011-12-13 Thread Ed Pozharski
On Tue, 2011-12-13 at 02:31 +, Yuri Pompeu wrote: Hi Ed, I just had a chance of looking at your comment more closely. You are right it only uses PHIC if in refmacs set up you choose to refine with prior phase information -AFAIU. So what exactly is the info contained in the output

[ccp4bb] Beckman Biosys 2000

2011-12-13 Thread Patrick Loll
I was just contacted by a group looking for install disks for the Biosys program used to run the old Biosys2000 FPLC from Beckman. I don't have the install disks anymore (we eventually bludgeoned our Biosys to death, and then set it on fire, if I recall--it was always very unreliable).

[ccp4bb] postdoc position at the Univ of Milan

2011-12-13 Thread stefano ricagno
Dear BB readers, at the University of Milan in the Dept. of Biomol. Sciences we are currently looking for a motivated candidate for a 3-year Postdoctoral position in the lab of Prof. Bolognesi, under my supervision. The contract will start sometimes this spring (most likely March-April). The

Re: [ccp4bb] PHENIX vs REFMAC refinement had me fooled

2011-12-13 Thread James Holton
A small but potentially important correction: FC_ALL PHIC_ALL from REFMAC are indeed the calculated structure factor of the coordinates+bulk_solvent, but AFTER multiplying by the likelihood coefficient D (as in 2*m*Fo-D*Fc ). So, if you subtract ( FC_ALL PHIC_ALL ) from ( FC PHIC ) you will

Re: [ccp4bb] artificial tetramer

2011-12-13 Thread Fred
Dear CCP4bb list, Thank you very much all of you who have answered my post. I'm really sorry if I was unclear. Such operation is so unusual that I could be able to express myself appropriately. From quick reading some replies (James Stroud and Guillaume Ponchel), it seems is possible do build

[ccp4bb] symmetry for ages 6 and up

2011-12-13 Thread Phoebe Rice
Hi all, For those who teach xtallography - we found some plastic turtles that can be snapped together in an amazing variety of space groups. Worked well in a workshop for our students, so I thought I'd share the shopping tip. They're called Reptangles, and we got them from Amazon.

Re: [ccp4bb] symmetry for ages 6 and up

2011-12-13 Thread VAN RAAIJ , MARK JOHAN
reminds me of these symmetric 2D P3 lizards: http://www.worldofescher.com/store/Z51.html I bought the RGB-coloured set/puzzle after visiting an Escher exhibition and sometimes use them in crystallography/symmetry teaching. Nice to make the students assemble them and then decide on the

Re: [ccp4bb] symmetry for ages 6 and up

2011-12-13 Thread Jacob Keller
Does anyone know where one can acquire some Penrose tiles? I think they'd be great toys as well, and drive you a little bonkers. Maybe a kitchen/bathroom floor made from them? Jacob On Tue, Dec 13, 2011 at 5:03 PM, VAN RAAIJ , MARK JOHAN mjvanra...@cnb.csic.es wrote: reminds me of these

Re: [ccp4bb] symmetry for ages 6 and up

2011-12-13 Thread VAN RAAIJ , MARK JOHAN
(oops, previous mail got sent before I wanted) the turtles would be really nice to extend things into 3D. great find, Mark Quoting Phoebe Rice: Hi all, For those who teach xtallography - we found some plastic turtles that can be snapped together in an amazing variety of space groups.

Re: [ccp4bb] symmetry for ages 6 and up

2011-12-13 Thread Carlos R. Escalante
Thank you for the info. It looks great for teaching or for just having fun. Carlos R. Escalante Ph.D Assistant Professor Department of Physiology and Biophysics VCU School of Medicine 1220 East Broad Street MMRB 2-040 Richmond, VA 23219 cescala...@vcu.edu (804)628-1202 On 12/13/11 5:53 PM,

Re: [ccp4bb] symmetry for ages 6 and up

2011-12-13 Thread Frances C. Bernstein
If you go to froogle.google.com you will find that you can buy these at a noticeably lower price than at amazon.com, at least for people in the USA - just search for Reptangles. Frances = Bernstein +

Re: [ccp4bb] symmetry for ages 6 and up

2011-12-13 Thread Tommi Kajander
we have a whole street made of them... welcome to Helsinki... t. On Dec 14, 2011, at 1:10 AM, Jacob Keller wrote: Does anyone know where one can acquire some Penrose tiles? I think they'd be great toys as well, and drive you a little bonkers. Maybe a kitchen/bathroom floor made from them?

[ccp4bb] very strange lattice: high anisotropy, 78% solvent content and maybe merohedral twinning

2011-12-13 Thread Stefan Gajewski
I am looking at a highly unusual crystal lattice right now and can't figure out what is going on, so I decided to ask the experts. I recently got data on a oligomeric protein with many highly correlated NCS units (4.0A resolution, linear R-sym is 0.16-0.21 in I4, I422, F222, C2 and 0.12 in P1)

Re: [ccp4bb] very strange lattice: high anisotropy, 78% solvent content and maybe merohedral twinning

2011-12-13 Thread Pavel Afonine
Hi Stefan, 1) just out of curiosity I wrote a tiny script using CCTBX that estimates solvent content via bulk-solvent mask, and quickly run this script for all PDB structures for which I could re-calculate the R-work within 5% from published value. Also, this script extracted the solvent content

Re: [ccp4bb] very strange lattice: high anisotropy, 78% solvent content and maybe merohedral twinning

2011-12-13 Thread Bosch, Juergen
If you have air in the packing that's worrysome. If symmetry mates don't make crystal contacts you are in trouble. Have you checked a simple selfrotation function in your currently favored space group ? Do you have sufficient data collected to start out in P1 or C2 ? Then I would start

Re: [ccp4bb] very strange lattice: high anisotropy, 78% solvent content and maybe merohedral twinning

2011-12-13 Thread Phil Evans
Don't forget that if you have poorly resolved spots due to the long axis, the intensity statistics may falsely seem to indicate twinning, since weak spots may be contaminated by neighbouring strong ones Phil On 14 Dec 2011, at 04:47, Stefan Gajewski wrote: I am looking at a highly unusual