[ccp4bb] 2010 Stereoscopic 3D Hardware Guide

2010-01-29 Thread David J. Schuller
This explains the various 3D technologies available http://www.mtbs3d.com/cgi-bin/newsletter.cgi?news_id=93 2010 Stereoscopic 3D Hardware Guide By Neil Schneider January 28, 2010 -- === All Things Serve the Beam =

[ccp4bb] Coot- Find water

2010-01-29 Thread james09 pruza
Dear CCP4BBers, The find water option in coot is not picking up more that 10 water molecules but density is there. How can it be sorted out?? Please help. Thanks. James...

Re: [ccp4bb] What is an aceptable spread in ADP values?

2010-01-29 Thread Pavel Afonine
Hi Ed, DISCLAIMER: When I say "grouped B-factor refinement" I mean CNS-style, Bmain/Bside refinement. Not to be confused with more general "domain B-factor refinement" where single B-factor is assigned to some part of the structure. - In general you are free to decide what you name a doma

Re: [ccp4bb] how to deal with the DNA in Refmac?

2010-01-29 Thread Ed Pozharski
On Fri, 2010-01-29 at 00:14 -0500, Xun Lu wrote: >So, how can I tell Refmac not to sacrifice the geometry of DNA > to fit my poor density? Or, how to fix the DNA (just like in CNS)? > Anyone could share their experience and tricks about dealing with > DNA? > Xun, I needed once to restra

[ccp4bb] Searching for old/broken Grease Machine L-100 (for parts)

2010-01-29 Thread Natalie Roy
Hi everyone, Does anybody out there have a Grease Machine L-100 that they no longer use? It can be broken or damaged, I just need to know what isn't working on it. I'm trying to find spare parts to fix the machine I currently have. We can negotiate on a price. Thank you, Natalie Roy Queen'

Re: [ccp4bb] What is an aceptable spread in ADP values?

2010-01-29 Thread Ed Pozharski
DISCLAIMER: When I say "grouped B-factor refinement" I mean CNS-style, Bmain/Bside refinement. Not to be confused with more general "domain B-factor refinement" where single B-factor is assigned to some part of the structure. > Apart from improving data-to-parameters ratio, another argument for

Re: [ccp4bb] Refining against images instead of only reflections

2010-01-29 Thread Ian Tickle
James, I think the problem is that your simulation just doesn't contain enough atoms in the unit cell with correlated displacements to exhibit significant optic DS, i.e. with only 1 or 2 atoms it will be dominated by Einstein-model DS which as I explained before is locally uniform and therefore can

Re: [ccp4bb] Very high B-factors of some atoms of ligand in Refmac

2010-01-29 Thread Eleanor Dodson
Those B factors probably mean the atoms are in the wrong place.. eleanor Sangeetha Vedula wrote: Dear all, I am refining a crystal structure with two enantiomers of the ligand lying on a two-fold crystallographic axis (making the density an average of 4 orientations/optical identity). The liga

Re: [ccp4bb] how to deal with the DNA in Refmac?

2010-01-29 Thread Alan Cheung
Hi Xun, i'm not sure if i have the best way of doing it, but i've used a cif dictionary file that contains base pair restraints for AT/GC base pairs (sometimes with, sometimes without planar restraints depending on the resolution), and then edit the PDB file header to contain LINKR records that

Re: [ccp4bb] Refining against images instead of only reflections

2010-01-29 Thread Ian Tickle
> I believe he means something that is relevant to real life where > crystals are small, diffraction weak, and background high, i.e. a > quantity that can realistically be extracted from the crap we get on our > images. Frank, my point was that in the presence of DS (which for protein crystals mea

Re: [ccp4bb] Help with MR in P21

2010-01-29 Thread Eleanor Dodson
There are a good many coiled coil models available. I suggest you search the pdb for more models yourself, or let a program like BALBES do it for you and do the MR searches as well. IF you get a faint hit (usually marked by both R and rfree dropping a few % on refinement) then Arp-warp or bucc

Re: [ccp4bb] Refining against images instead of only reflections

2010-01-29 Thread James Holton
All I'm saying is that when I calculate the average general scattering from 8192 random configurations of one disordered atom per unit cell: http://bl831.als.lbl.gov/~jamesh/diffuse_scatter/xtal_diffuse.gif and then subtract from that the general scattering from an "occupancy-weighted model" wit

Re: [ccp4bb] Refining against images instead of only reflections

2010-01-29 Thread Frank von Delft
On 28/01/2010 20:20, Ian Tickle wrote: On another point you said you wanted an 'operational' definition of I(Bragg). I'm not entirely clear what you mean by that. Are you saying I believe he means something that is relevant to real life where crystals are small, diffraction weak, and backg