Re: [ccp4bb] moelcular replacement with large cell

2009-07-14 Thread Wei Zhang
Dear Perrakis, The R merge of the lowest resolution shell is 0.08. The matthews' analysisi is below: For estimated molecular weight 78750. Nmol/asym Matthews Coeff %solvent P(2.90) P(tot) ___ 1 7.9084.45 0.00 0.00 2

Re: [ccp4bb] moelcular replacement with large cell

2009-07-14 Thread Anastassis Perrakis
Hi all - On 15 Jul 2009, at 7:03, Lijun Liu wrote: Hello dear Wei, 1) Your dataset has a high overall Rmerge. The outmost shell (70%) is very high, which suggests a need to shrink resolution. What about I/s(I), redundancy and completeness? Also, how many reflections (percentage) have

Re: [ccp4bb] moelcular replacement with large cell

2009-07-14 Thread Lijun Liu
Hello dear Wei, 1) Your dataset has a high overall Rmerge. The outmost shell (70%) is very high, which suggests a need to shrink resolution. What about I/ s(I), redundancy and completeness? Also, how many reflections (percentage) have been subjected to rejection? Too many rejections ma

[ccp4bb] The intensity of low resolution

2009-07-14 Thread d888223
Dear all: A small mutant protein (~7KDa) was deffracted to ~3.5A. All staticstis data looked good. The Intesity in low resolution seems a little bit weak. I tried to run the molecular replacement, but there was no significant result.Will it influence the phasing ? Any help would appreciated.

Re: [ccp4bb] moelcular replacement with large cell

2009-07-14 Thread Wei Zhang
Dears, I am sorry for not saying it clearly. By looking at the 00l lines and by Phenix.xtrige, it is probable P6122 or P6522. In the molecular replacement searching, I have set to search all the possible of space group of P622 in Phaser and Molrep. But all the trials failed. My model is the structu

[ccp4bb] Protein Sequence Analysis Software

2009-07-14 Thread Buz Barstow
Dear all, I'm sorry for the somewhat non-ccp4 related questions, but here goes; 1. Could anyone recommend a good mailing list for bioinformatics related problems, where I might be able to re-ask question 2. 2. Does anyone know of some good software for visualization of the domain analysis

Re: [ccp4bb] moelcular replacement with large cell

2009-07-14 Thread Ho Leung Ng
Are you sure you're using the right space group? For example, what does phenix.xtriage suggest for your space group? Ho Confometrx

Re: [ccp4bb] Summary IPTG suppliers (mainly Europe)

2009-07-14 Thread Jacob Keller
When there is a greater-than-10-fold range of prices, as here, it seems that there is unfair business going on. I am no expert on European business law, but I suspect there might be something illegal here. Jacob Keller *** Jacob Pearson Keller Northweste

Re: [ccp4bb] Coot question

2009-07-14 Thread Jim Fairman
You can change the color of any map or molecule to any color you wish by using the Map Colour and Bond Colour menus. After you have opened a map or molecular model simply go to the Edit menu at the top of the window; Map Colour will be the top option and Bond Colour will be the third from the top

Re: [ccp4bb] European IPTG suppliers

2009-07-14 Thread Stephen Graham
We get most of our 'standard' lab chemicals (IPTG, Tris, etc.) from Melford - http://www.melford.co.uk For IPTG: 1 gm8.00 ₤ 5 gm25.00 ₤ 10 gm 45.00 ₤ 25 gm 105.00 ₤ 50 gm 195.00 ₤ 100 gm 360.00 ₤ Cheers, Stephen 2009/7/13 Mark J. van Raaij : > Dear All, > as a structural

[ccp4bb] Summary IPTG suppliers (mainly Europe)

2009-07-14 Thread Mark J. van Raaij
Current EU IPTG prices in euros, approximate, without tax, delivery or currency exchange fees. Prices are quoted as to my best knowledge, but of course may be different when you order at a different time or from a different place. I do not claim it is complete. Apollo Scientific (UK): 5 g 1

[ccp4bb] Coot question

2009-07-14 Thread James Tucker Swindell II
Greetings all I am trying to change the color scheme Coot uses when opening PDB files. When I open two seperate PDB files in the same session I would like to change the colors such that there is a clear and distinct difference between the two chains (coot does not always do this), ie red and gr

Re: [ccp4bb] Active site similarity search

2009-07-14 Thread Gerard DVD Kleywegt
Sorry for asking a non-ccp4 question. Is there any way to mine the PDB to accumulate the structures which have similar binding site(ligand binding pocket) with that of a particular structure. If anyone can suggest a program to do this would be great. I want to do this computationally. You c

Re: [ccp4bb] Van der Waals contacts

2009-07-14 Thread artem
Hello, Van der Waals Forces: A Handbook for Biologists, Chemists, Engineers, and Physicists by V. Adrian Parsegian Give it a try! Artem > Hi CCP4ers > > Perhaps I am hashing over old news.but > > We are having a discussion about Van Der Waals contacts and effective > contacts i.e. the "rea

[ccp4bb] Van der Waals contacts

2009-07-14 Thread Clayton, Gina Martyn
Hi CCP4ers Perhaps I am hashing over old news.but We are having a discussion about Van Der Waals contacts and effective contacts i.e. the "real distance" of a VDW bump between say a CH and a CH group which sometimes is described as between a C and a C as i.e. 2x 1.6A and ending about 4A but n

[ccp4bb] moelcular replacement with large cell

2009-07-14 Thread Wei Zhang
Dears, I am doing molecular replacement of a protein complex with a P622 data set with large cell parameters (a=b=135, c=480). The data set seems well. R merge is 0.17 for all and 0.70 for the last shell of 2.9 angstrom. I am not sure it is a complex in the crystal. Phenix analysis reveal there is

Re: [ccp4bb] obtaining a difference of two columns in a mtz file

2009-07-14 Thread Eleanor Dodson
Arnon Lavie wrote: Hi - I would like to calculate the difference of two columns in a mtz file - specifically of the native and heavy atom structure factor columns. The difference should be in a new column. What is the easiest way of doing this? Arnon sftools will do this. Here is a script t