Re: [ccp4bb] COOT running on Macbook Pro M1 chip

2021-09-16 Thread WENHE ZHONG
> > Dear Wim, > > on my M1 Macbook Air, coot 0.9.6 (latest from CCP4) works smoothly/fast. > What is your XQuartz version? I have 2.8.1 . > > HTH, > Kay > > On Thu, 16 Sep 2021 15:40:53 +0800, WENHE ZHONG GMAIL.COM> wrote: > > >Dear CCP4 community, > &

[ccp4bb] COOT running on Macbook Pro M1 chip

2021-09-16 Thread WENHE ZHONG
Dear CCP4 community, The COOT is not running smoothly on my M1 chip Macbook. For example, when both model and the electron density map are displayed, the moving from one residue to the next (pressing SPACE bar) is lagging/slow (>2s). This only happened to my old computer, but I am surprised to fin

[ccp4bb] RNA-PROTEIN purification on FPLC

2021-06-21 Thread WENHE ZHONG
Dear members, We are planing to purify RNA only or/and RNA-protein complex on FPLC. The application of the purified materials is for crystallization. However, our concern is that our FPLC has been frequently used in bacterial expressing protein purification including purifying proteins from crude

[ccp4bb] Glycoprotein expression strategy

2018-07-11 Thread WENHE ZHONG
Dear Community, A little bit out of topic here. An enzyme we like to use in our assay is commercially available. However, we found some unfavorable activities that probably from the contaminants from this commercial source. We checked the company website and found out this enzyme was purified f

Re: [ccp4bb] Compound with flexible conformation but nM Kd

2018-04-27 Thread Wenhe Zhong
to a > surface would reduce entropy, resulting in a better kon? > You could try ITC, you will have access to detlaH and deltaG of binding, and > by comparing with your other molecules maybe something would come up? > > please correct me if I'm wrong. > > All

Re: [ccp4bb] Compound with flexible conformation but nM Kd

2018-04-26 Thread WENHE ZHONG
DUMAS Philippe (IGBMC) > wrote: > > > Le Jeudi 26 Avril 2018 16:50 CEST, WENHE ZHONG > a écrit: > > Just to be sure: how was the nM affinity evaluated ? By in vitro > measurements, or by obtaining an IC50 by tests on cells ? > Of course, if you are mentioning an IC

[ccp4bb] Compound with flexible conformation but nM Kd

2018-04-26 Thread WENHE ZHONG
Dear Community, A little bit out of topic here. We are applying the structure-based approach to design compounds that can bind our protein target. We have synthesized a series of analogues based on the same scaffold with different substituents at one particular site. The most potent analogue (n

[ccp4bb] Predict effects of mutations on protein stability and protein-protein interaction

2017-11-24 Thread WENHE ZHONG
Dear Community, A little bit out-of-topic here. We have a few interesting sites would like to mutate on proteins to test the protein stability and improve the protein-protein interactions. Before moving forward to the site mutagenesis experiment, we like to do some prediction first to narrow do

[ccp4bb] Co-purified ligand present in protein crystal

2017-08-20 Thread WENHE ZHONG
Dear CCP4BB members, We would like to identify a ligand that is present in crystal structure (according to strong positive densities at active site) but absent in crystallization condition. We already have some candidates in mind based on our knowledges on this protein but we need to validate f

[ccp4bb] Superpose program in CCP4

2016-10-29 Thread WENHE ZHONG
Dear all, I always use the SUPERPOSE tool in CCP4 to superpose molecules. This time I want to use the RMSD values of superposed C-alpha atoms to plot a RMSD graph (instead of using the graph automatically made by the program). However, there are many atoms missing in the RMSD list. In the set

[ccp4bb] Efforts been made to solve protein (soluble) aggregation

2014-03-05 Thread WENHE ZHONG
Dear CCP4 friends, I have been searching around the CCP4 mails for the discussion of soluble protein aggregations, as I have the same problem recently. Many efforts I have tried but without success. Here, I would like to summarise what I have done and maybe any of you come across some ideas. 1. M

[ccp4bb] CCP4superpose_only superpose interesting residues

2012-10-24 Thread WENHE ZHONG
Dear members, I have one difficult task on hand and would like to ask for your advice. I want to superpose two enzyme structures just based on several residues (e.g. 5 residues) which we are interested in. But these two structures do not have similarity for overall structures. In this case, I can

[ccp4bb] Structure example request for large domain movement "in crystallo" soaking

2012-10-09 Thread WENHE ZHONG
Dear CCP4 members, Recently, I got a ligand soaking structure to clearly show a large domain (~100 amino acids) movement compared to the no soaking structure. Although there are some reported examples of this enzyme to suggest the flexibility of this large domain which is relevant to substrate bin

[ccp4bb] Any calculation function in CCP4 to analyze coordinate file?

2012-02-25 Thread WENHE ZHONG
Dear members, Just have a silly question past my mind: is there any program in CCP4 can be used to analyze coordinate file (.pdb format) to have a very general/overall discription about the structure? --such as the total number of protein residues/water/ligand, the total atoms of protein/water/lig

[ccp4bb] off-topic:schematic representations for secondary structure

2012-02-04 Thread WENHE ZHONG
Dear memebers, Thank you all firsit for the helps on my previous post about sequence alignment. They are really useful! Apologize for the off-topic question again. I usually use DSSP method to calculate the secondary structures on my sovled structures. I saw a nice schematic representation for s

[ccp4bb] off-topic: "special" format for multiple sequence (protein) alignment

2012-02-02 Thread WENHE ZHONG
Dear members, Apologize for this off-topic question. I am looking for a protein sequence alignment tool which is capable to generate a particular output file similar to the attached format (please see the attached picture). I have been looking at some popular programs but none of them can show the

[ccp4bb] [CCP4] identify a rotation centre: domain rotation

2011-11-23 Thread WENHE ZHONG
Dear members, I would like to have your ideas if there is any way to identify a rotation centre of domain in two different states using CCP4 or other program. The situation is: the domain of the protein will rotate between two different states (depending on substrate binding) around 8 degree, and

[ccp4bb] Superpose tool in CCP4_some residues missing in RMS output list

2011-11-16 Thread WENHE ZHONG
Dear all, I am using the Molecular Suporpose tool under Coordinate Utilities list in CCP4 to superpose two similar structures. I ticked the "Output all distances to a file" option, selected "Superpose specified atoms/residues", fit "CA atoms of Residues" to the other one. I wanted to see the RMS n

[ccp4bb] Morph with Chimera: how to make visible connection/interaction in Morph

2011-08-18 Thread WENHE ZHONG
Dear all, I would like to show the visible metal-residue interaction during the Morph movie. Anyone knows how to do that in Chimera? Thank you. King regards, Wenhe

[ccp4bb] [CCP4]data processing I222 vs pointless I121

2011-08-05 Thread WENHE ZHONG
Hi All, Recently I did some soaking experiments for crystals. Most of them did not change their space group (I222). But one of them seems to be a little bit different (I222 ---> I121). The following is the pointless data: (the data was processed by Mosflm under space group I222) Laue Group

[ccp4bb] [CCP4] movie for side chain flip

2011-08-05 Thread WENHE ZHONG
Hi all, Sorry for a little bit out of topic question. Morph Serve is the only online server I know to make movie for protein motion. But what I want to do is to make a movie to show one single side chain flip. It seems Morph could not do this. Does anyone know a way to do that? Thank you. King r