Re: [ccp4bb] Data Strategy for anisotropic diffraction

2011-04-05 Thread Michael Thompson
Alex, You should check out this webserver: http://services.mbi.ucla.edu/anisoscale/ If it cannot solve your problem, it will at least point you in the direction of some answers. Good luck, Mike - Original Message - From: "Alex Barth" To: CCP4BB@JISCMAIL.AC.UK Sent: Tuesday, April 5,

Re: [ccp4bb] disulfide bond question

2011-04-05 Thread Zhijie Li
Hi Heping, Thanks for the list. It is very helpful and interesting. Out of curiosity: how did you generate this list? Is there a way to search none-linear motifs in PDB? Or did you write a script for searching database? BTW, the ALA in 1xm7 looks unreal. A three-way tri-sulfide? The electron

Re: [ccp4bb] disulfide bond question

2011-04-05 Thread Heping Zheng
Ronnie -- The list that I have in a home database contains 89 instances of a CXC in 53 files when C-C forms a disulfide bond. The records returned are ordered by the name of "X" residue from CXC motif for convenience. There is indeed PRO in one case (2zxt), but it is not the major observation in

Re: [ccp4bb] how to Collecting Data from Long Unit Cell Axes ?

2011-04-05 Thread Michael Thompson
Thanks for the explanation Ed, that makes sense. - Original Message - From: "Edward A. Berry" To: mi...@chem.ucla.edu Cc: CCP4BB@JISCMAIL.AC.UK Sent: Tuesday, April 5, 2011 12:22:21 PM GMT -08:00 US/Canada Pacific Subject: Re: [ccp4bb] how to Collecting Data from Long Unit Cell Axes ? W

Re: [ccp4bb] how to Collecting Data from Long Unit Cell Axes ?

2011-04-05 Thread Edward A. Berry
When the c axis is perpendicular to the image, i.e. parallel to the xray beam, the only information about spacing along the c axis comes from the distance between the lunes. There should be a circle of spots around the direct beam with l=0, the a clear space, then a ring with l=1, then a clear spa

Re: [ccp4bb] how to Collecting Data from Long Unit Cell Axes ?

2011-04-05 Thread Michael Thompson
dengzq1987, I am also working on a data set that has this exact alignment/mosaicity problem noted by others. If you make a movie of your dataset that displays your images in series, or if you just click through them quickly in adxv or your program of choice, you will see that very few of the sp

Re: [ccp4bb] disulfide bond question

2011-04-05 Thread Allister Crow (JIC)
Ronnie, There are several. The example I know is 1DBI - I have little doubt that there are more out there... If you are interested by the close proximity in sequence then you might also like to know that there are examples of 'CC' motifs with disulfides - look at 1KB0 - a PQQ-dependant alco

[ccp4bb] Postdoc position at University of Konstanz

2011-04-05 Thread Puneet juneja
Postdoc position at University of Konstanz Interested candidate please write to Prof Wolfram Welte, wolfram.we...@uni-konstanz.de. "A post doctoral position is available instantly at the University of Konstanz in a collaborative EU project (FP7). The position is limited to February 2012. A six m

Re: [ccp4bb] how to Collecting Data from Long Unit Cell Axes ?

2011-04-05 Thread Edward A. Berry
In the first image (spot 2) the long unit cell is obvious from the closely spaced spots, but this kind of image can be handled easily by Denzo. The second one (spot 1), although at first glance the spots seem well separated, is the problem. As Bert pointed out the mosaicity is high, so the lunes

Re: [ccp4bb] how to Collecting Data from Long Unit Cell Axes ?

2011-04-05 Thread Mark J van Raaij
From the two images, it appears there are two short cell axes and one long axis - it also looks like trigonal or hexagonal, then the long axis should be c. Of course lower symmetry with a nearly hexagonal-shaped cell can not be ruled out. Mark J van Raaij Laboratorio M-4 Dpto de Estructura de Mac

Re: [ccp4bb] how to Collecting Data from Long Unit Cell Axes ?

2011-04-05 Thread Mark J van Raaij
Dear dengzq1987, while we are bragging about long cells and high resolution, our bacteriophage T4 short tail fibre crystals of spacegroup P321 had cell axes of a=b=50.7 Å, c=436 Å, but we got a very good 1.5 Å resolution dataset for it (pdb code 1OCY). The crystals were long rods with hexagonal

Re: [ccp4bb] how to Collecting Data from Long Unit Cell Axes ?

2011-04-05 Thread Ed Pozharski
On Tue, 2011-04-05 at 13:05 +0800, dengzq1987 wrote: > I have a crystal that diffracts to about 4 A. in some direction the > spots overlap. we can't use the data to index .we think it is because > that there is a long unit cell axes. so is there any method to solve > this problem? With denzo, a

Re: [ccp4bb] how to Collecting Data from Long Unit Cell Axes ?

2011-04-05 Thread Sanishvili, Ruslan
Pictures are helpful to narrow the range of recommendations. It would be even more helpful to see the entire image, to know the orientation of the rotation axis, detector distance used, frame width, and any other information on the setup you can provide. Nukri Ruslan Sanishvili (Nukri), Ph.

Re: [ccp4bb] how to Collecting Data from Long Unit Cell Axes ?

2011-04-05 Thread Bosch, Juergen
XDS should be able to help you with this it's not terribly overlapping and 3D profile fitting does wonders. Jürgen On Apr 5, 2011, at 9:10 AM, dengzq1987 wrote: hello Jürgen_Bosch, because i have collected the data,but can't index.in some direction,the spot is separated .but the others are se

Re: [ccp4bb] how to Collecting Data from Long Unit Cell Axes ?

2011-04-05 Thread Van Den Berg, Bert
You may have a fairly long cell edge (or two if you are dealing with P3 or P6), but you also seem to have high mosaicity (pic spot 1). Try the useful strategies suggested here. It may also be worthwhile to shoot a few roomtemp crystals to see if your cryo is at fault for your high mosaicity. Be

Re: [ccp4bb] how to Collecting Data from Long Unit Cell Axes ?

2011-04-05 Thread dengzq1987
my crystal is not plate.it is Hexagonal and very large. 2011-04-05 dengzq1987 发件人: Jacob Keller 发送时间: 2011-04-05 20:53:41 收件人: CCP4BB 抄送: 主题: Re: [ccp4bb] how to Collecting Data from Long Unit Cell Axes ? For plate crystals with the long axis normal to the plate surface (anecdotal

Re: [ccp4bb] how to Collecting Data from Long Unit Cell Axes ?

2011-04-05 Thread Raji Edayathumangalam
Hampton Research actually sells bent loops. At least used to. Raji On Tue, Apr 5, 2011 at 8:52 AM, Jacob Keller wrote: > For plate crystals with the long axis normal to the plate surface > (anecdotally, this is usually the case), you can use bent loops. Bent > loops can be made using tweezers

[ccp4bb] disulfide bond question

2011-04-05 Thread Ronnie
I have a question related to protein structure, but not crystallography per se. Has anyone see a disulfide forming between the two cys of "CXC" in the middle of a loop, and create a sharp turn, where X is not a proline? I seems to me that geometrically this would be possible but I am not sure h

Re: [ccp4bb] how to Collecting Data from Long Unit Cell Axes ?

2011-04-05 Thread Jacob Keller
For plate crystals with the long axis normal to the plate surface (anecdotally, this is usually the case), you can use bent loops. Bent loops can be made using tweezers by folding over the loop onto the stem and crimping with the tweezers. When the loop relaxes a bit, it will leave a ~90deg-bent lo

Re: [ccp4bb] how to Collecting Data from Long Unit Cell Axes ?

2011-04-05 Thread Jürgen Bosch
What do you consider long ? 200, 300 ? 600 A ? Before shooting try to run strategy or xplan. Move the detector back to first reliably be able to determine your cell. Then double your estimated mosaicity and see what strategy suggests. If you don't get many overlaps (<5%) then try a closer distan

Re: [ccp4bb] how to Collecting Data from Long Unit Cell Axes ?

2011-04-05 Thread Remy Loris
Ideally you should rotate your crystal around the long axis during data collection. This is however easier said than done since often such crystals grow a plates with the long axis perpendicular to the plane of the plate. As long as the long axis is more or less oriented perpendicular to the

Re: [ccp4bb] how to Collecting Data from Long Unit Cell Axes ?

2011-04-05 Thread Sanishvili, Ruslan
Hi dengzq1987, You don't say how many axes are long. I will assume one. In that case, here is a compilation of what others have already recommended, with some additions: 1. Orient the crystal so that the long axis is along the rotation axis. It can be done during mounting the crystal on the loo

[ccp4bb] Data Strategy for anisotropic diffraction

2011-04-05 Thread Alex Barth
Dear all, i am new in the field and my crystals give anisotropic pattern. I would really appreciate if someone who has experience with data collection with anisotropy diffraction to recommend relative literature on data strategy concerning anisotropy. Cheers, Alex

Re: [ccp4bb] how to Collecting Data from Long Unit Cell Axes ?

2011-04-05 Thread Georg Zocher
Hi Vandana, in addition to the hints already mentioned some experimental setups offer the posiblitiy to swing out the detector via a theta-angle option. this might be useful when increasing the crystal-to-detector distance to avoid overlaps. Cheers, Georg Am 05.04.11 11:20, schrieb vandana

Re: [ccp4bb] how to Collecting Data from Long Unit Cell Axes ?

2011-04-05 Thread Peter Keller
Hi Deng, On Tue, 2011-04-05 at 07:31 +0200, Poul Nissen wrote: > Deng, > You need a good synchrotron source with a low point spread detector, > but not least a careful consideration in crystal mounting so that your > crystal rotates apprx around the long axis during data collection to > optimise t

Re: [ccp4bb] how to Collecting Data from Long Unit Cell Axes ?

2011-04-05 Thread vandana kukshal
hello if u are getting merged spot then try to increase detector distance it may work . instead of this u try to reduce delta phi (gonimeter phi angle per frame) default it is 1 degree u can try 0.5, 0.25 degree.

[ccp4bb] PhD studentship in Structural Molecular Biology at Leeds Oct 2011

2011-04-05 Thread Thomas Edwards
Dear BB, Please forward to any potential PhD applicants. Thanks Ed PhD studentship in Structural Molecular Biology in collaboration with AstraZeneca. Part of an integrated approach to discovering cell-permeable inhibitors of alpha helix-mediated protein-protein interactions. See http://www.

Re: [ccp4bb] what to do with disordered side chains

2011-04-05 Thread Dale Tronrud
On 4/4/2011 2:15 PM, Jacob Keller wrote: I like your IMGATM proposal, but wouldn't it also potentially break some of the programs? That depends on the program. Programs I write that read PDB files silently ignore keywords that they don't recognize. A model with IMGATM (or whatever keyword