Re: [ccp4bb] Anomalous map average by NCS

2011-09-22 Thread Eleanor Dodson
The cooot method is easiest, as long as you have model coordinates. Then coot works out the transformation between molecule 1, 2, etc and averages any map requested to cover molecule 1. However if you dont have a model it is very tricky to get a proper transformation matrix. If you have

[ccp4bb] Zalman displays and Macs?

2011-09-22 Thread Adrian Goldman
Hi, Anybody having problems with Zalmans and the newer macs? We can't get the MACS to even _recognise_ the existence of the Zalman display using a minidisplay port -DVI adapter and also using Thunderbolt out on a new iMAC (minidisplay port) -- DVI adapter. This is a real problem if

Re: [ccp4bb] Zalman displays and Macs?

2011-09-22 Thread Sabuj Pattanayek
I don't recall but the Zalman also has a VGA port right? Have you tried minidisplay port to VGA? Have you tried your zalman with PC or older mac hardware just to make sure it works? On Thu, Sep 22, 2011 at 4:58 AM, Adrian Goldman adrian.gold...@helsinki.fi wrote: Hi,        Anybody having

[ccp4bb] Postdoctoral Position High-throughput X-ray Crystallography/Structure-Based Drug Discovery at The Institute of Cancer Research

2011-09-22 Thread Rob VanMontfort
(B494) Postdoctoral Training fellow - High Throughput X-ray Crystallography/Structure-Based Drug Design Cancer Research UK Cancer Therapeutics Unit and Division of Structural Biology, The Institute of Cancer Research (Sutton, Surrey Chelsea, London) The Institute of Cancer Research (a college

Re: [ccp4bb] Zalman displays and Macs?

2011-09-22 Thread Joachim Reichelt
I got the same trouble and got it fixed: Contact Zalman e.g. at j...@zalman.co.kr I got this answer: Dear Joachim, I apologize for the delay in responding to your inquiry. I was away on multiple business trips abroad, and was terribly occupied. I can provide the fix – a custom DVI cable

Re: [ccp4bb] Neutron data collection

2011-09-22 Thread David Schuller
On 09/21/11 16:28, Sean Seaver wrote: Dear Rex, 1. What are the limits to data set completeness imposed by a Laue experiment versus those of monochromatic data collection? Laue allows for a greater number of Bragg reflections to be measured compared to monochromatic data collection over a

Re: [ccp4bb] Complex seeding

2011-09-22 Thread Patrick Shaw Stewart
Hi Peter This idea was discussed at the recent RAMC meeting, and there is at least one example where it has worked. Generally, cross-seeding can work as long as you have homology. See e.g. Obmolova et al. Acta Crystallogr. 2010, D66, 927–933. The same group has reported seeding a complex with

Re: [ccp4bb] Zalman displays and Macs?

2011-09-22 Thread Sabuj Pattanayek
Am 22.09.11 11:58, schrieb Adrian Goldman: Hi,       Anybody having problems with Zalmans and the newer macs?  We can't get the MACS to even _recognise_ the existence of the Zalman display using a minidisplay port -DVI adapter and also using Thunderbolt out on a new iMAC (minidisplay

Re: [ccp4bb] Complex seeding

2011-09-22 Thread VAN RAAIJ , MARK JOHAN
agree, any crystallisation idea is worth pursuing, given you have or can make enough sample to try it with. having said that, wouldn't you tend to select for the same crystals as the seed, i.e. crystals of the component on its own? have you tried limited proteolysis of your sample, incl. a bit

Re: [ccp4bb] Zalman displays and Macs?

2011-09-22 Thread Sabuj Pattanayek
Hi all, Looks like our ZM-M240W came in a few days ago and the researcher has been using it fine with a standard minidisplay port to DVI adapter off his newer imac. Zalman must have fixed the issue with pins 15 16 being switched. Unfortunately he got used to using the 3d vision setup in our

Re: [ccp4bb] Zalman displays and Macs?

2011-09-22 Thread Adrian Goldman
Thanks to sabuj and all who replied. We do indeed have the older monitors and clearly we will have to contact zalman for a miswired DVi adapter! Adrian Sent from my iPhone On 22 Sep 2011, at 18:27, Sabuj Pattanayek sab...@gmail.com wrote: Hi all, Looks like our ZM-M240W came in a few

[ccp4bb] Desmond 3.0 Tutorial, Oct 5 in Boston, MA

2011-09-22 Thread Ben Eisenbraun
We have a few final slots open in this tutorial on using the Desmond molecular dynamics software. The SBGrid Consortium would like to invite you to a workshop to be held at Harvard Medical School: Desmond 3.0 Tutorial Dr. Istvan Kolossváry, D.E. Shaw Research Wednesday, October 5, 2011

Re: [ccp4bb] Neutron data collection

2011-09-22 Thread Jacob Keller
Wow, neutrons are pretty cool! No radiation damage--and time resolution? I guess this is since they have much higher energy, and are measurable individually? What are the numbers for fluxes (neutrons/sec)? Are the neutrons all at one energy, or is there a bandwidth? JPK With X-rays, Laue

Re: [ccp4bb] Neutron data collection

2011-09-22 Thread Murray, James W
Wow, neutrons are pretty cool! No radiation damage--and time resolution? Actually, as calculated by Richard Henderson in 1995, there is non-negligible radiation damage from neutrons due to infrequent but energetic nuclear reactions. The reason that radiation damage by neutrons is not observed

Re: [ccp4bb] Neutron data collection

2011-09-22 Thread Jacob Keller
Yes, I have read that paper (a seminal one and the source of the Henderson limit, no?), and saw that the best deal is electrons, I think, but I was just delighted to learn that it doesn't happen in practice. As I recall, x-rays are the worst deal? JPK On Thu, Sep 22, 2011 at 11:58 AM, Murray,

Re: [ccp4bb] Zalman displays and Macs?

2011-09-22 Thread Sabuj Pattanayek
Hi all, I emailed the guy at Zalman to let him know that the newer ZM-M240W works out of the box with minidisplay/thunderbolt port cards. He let me know that he no longer works at Zalman (not sure why his email addr. still works) but that if anyone needs the re-wired DVI cable for the ZM-M220W

[ccp4bb] question regarding secondary-structure restraints

2011-09-22 Thread Pete Meyer
I've noticed that people seem to be using or recommending secondary structure restraints for low resolution refinement lately, but I'm somewhat confused about the logic underlying their use. Using ballpark figures from a system I'm familiar with: 3 atoms (9 positional parameters),

Re: [ccp4bb] question regarding secondary-structure restraints

2011-09-22 Thread Pavel Afonine
Hi Pete, the rationale is: at that low resolution the density map and traditional set of restraints are not enough to preserve secondary structure elements during refinement. For example, if you start with a model having good secondary structure elements, they will be distorted after refinement

Re: [ccp4bb] question regarding secondary-structure restraints

2011-09-22 Thread Phoebe Rice
Its also a bit too simple to count secondary structure restraints as 2 restraints per residue, because if they're tight enough on, say, an alpha helix, in combination with other geometry restraints (good bond angles, no clashes, etc) you could probably turn the backbone of the entire helix into

Re: [ccp4bb] question regarding secondary-structure restraints

2011-09-22 Thread Nat Echols
On Thu, Sep 22, 2011 at 4:18 PM, Pete Meyer pame...@mcw.edu wrote: In short, the effective observation to parameter ratio improves by ~4%. This seems like a relatively small improvement, especially if the trade-off is that Ramachandran statistics can't be used for validation anymore. It

[ccp4bb] error after install

2011-09-22 Thread Joel Tyndall
Hi folks, My love/hate relationship continues with linux. I have had to reinstall everything and when I install CCP4 6.2.0 It seems to work fine but upon opening a shell I get the error below and by typing ccp4 I simply get changed to the ccp4 directory.

[ccp4bb] Local refinement strategy

2011-09-22 Thread Zhiyi Wei
Dear all, I am trying to refine a structure with two domains. The electron density of one domain is reasonable, but that of the other domain is poor. So, I am wondering whether the refinement by Phenix or Refmac can be done locally with two parts, the first domain is refined with normal

Re: [ccp4bb] Zalman displays and Macs?

2011-09-22 Thread Olve Peersen
I've been having the same issues and appreciate the update in this thread about pins 15/16 being swapped - likely explains why the DVI port seems dead when connecting to a new Mac but works fine on older systems. On the VGA side, I did get the MZ-M220W to work correctly with a