Re: [ccp4bb] 2fofc maps from refmac twinned refinement - clarify?

2020-04-28 Thread Eleanor Dodson
Yes - the “Fobs” is extracted from the twinned ”Iobs” Which is actually I1 + I2*twin_factor , and yes, how to do that properly is tricky. On Tue, 28 Apr 2020 at 22:20, Frank von Delft wrote: > Hi all - feel free to point me to the docs if it's already clear somewhere: > > When refmac generates 2

Re: [ccp4bb] somewhat off-topic :)

2020-04-28 Thread Artem Evdokimov
Thank you Artem On Tue, Apr 28, 2020, 7:22 PM Thomas Cleveland wrote: > Hi, > > There are tons of these listed on eBay, many in very good condition or > even unused. I used to get them there all the time. > > Best > > On Tue, Apr 28, 2020 at 8:51 AM Artem Evdokimov > wrote: > >> CCP4 friends,

Re: [ccp4bb] somewhat off-topic :)

2020-04-28 Thread Thomas Cleveland
Hi, There are tons of these listed on eBay, many in very good condition or even unused. I used to get them there all the time. Best On Tue, Apr 28, 2020 at 8:51 AM Artem Evdokimov wrote: > CCP4 friends, > > Sorry for the somewhat off-topic post! > > For many years I've been a fan of the Pharma

Re: [ccp4bb] somewhat off-topic :)

2020-04-28 Thread Artem Evdokimov
Thank you very much! Artem On Tue, Apr 28, 2020, 1:03 PM Guenter Fritz < guenter.fritz.phenix.c...@gmail.com> wrote: > Dear Artem, > > I am a fan of the former "Superformance" column from Merck. The production > / selling of these columns is sourced out to a small company called > Goetec. The c

[ccp4bb] 2fofc maps from refmac twinned refinement - clarify?

2020-04-28 Thread Frank von Delft
Hi all - feel free to point me to the docs if it's already clear somewhere: When refmac generates 2mFo-DFc maps after twinned refinement, are they the "untwinned" view of the electron density?  I.e. with the twinnig convoluted out by his statistical magic? I remember Garib mentioning the ambi

[ccp4bb] Job Posting: Postdoc Position Available at Rice University Houston

2020-04-28 Thread Yang Gao
A postdoctoral position is available in Dr. Yang Gao’s lab (http://yanggaolab.blogs.rice.edu/) at Rice University, Houston. The Gao lab utilizes structural biology techniques to investigate the molecular mechanisms of DNA replication and repair. We employ cryo-electron microscopy, x-ray crystal

Re: [ccp4bb] neg density/high B on sidechains

2020-04-28 Thread 00000c2488af9525-dmarc-request
Hello, it depends a bit on the resolution. With d<1.2 A you can, of course, do some quite complicated modelling of alternate confirmations, group occupancies, etc - actually you can do this very meaningfully at worse resolutions, too. My favourite subject - if your resolution is better than ~1.4 to

Re: [ccp4bb] somewhat off-topic :)

2020-04-28 Thread Guenter Fritz
Dear Artem, I am a fan of the former "Superformance" column from Merck. The production / selling  of these columns is sourced out to a small company called Goetec. The columns are not really cheap, but good quality, last forever, suited also for higher pressures, only glas and Teflon in conta

[ccp4bb] post-doctoral position structural biology and medicinal chemistry

2020-04-28 Thread Daniela Trivella
Dear CCP4 community, I would like to announce the following post-doctoral position to be undertaken in collaboration with my research group in Campinas, São Paulo, Brazil. It would be a great opportunity for motivated structural biologists with experience in medicinal chemistry. Please find

Re: [ccp4bb] neg density/high B on sidechains

2020-04-28 Thread Dale Tronrud
I'm not aware that anything has changed since the last time this was discussed on the BB. Currently there is no ideal solution since even the mmCIF PDB format does not allow a proper description of the situation of atoms whose position cannot be placed due to the absence of data. The "Ligan

[ccp4bb] neg density/high B on sidechains

2020-04-28 Thread Thomas, Leonard M.
Hello all, This is one of those issues that seems to come up now and then. I have been working on a structure that obviously has some radiation damage as indicted by negative density and/or high thermal parameters. Since we know that residue X is in the sequence the sidechain should be there

[ccp4bb] Research Technician position for crystallography/protein production facility

2020-04-28 Thread Sara A
Dear Colleagues, A full-time research lab technician position is available at the Michael DeGroote Institute for Infectious Disease Research at McMaster University, in Ontario, Canada. The position will be shared between the McMaster Macromolecular Crystallography Facility and the Centre for Mi

Re: [ccp4bb] superimposition of 3D structures with the DNA part only

2020-04-28 Thread Eleanor Dodson
I am locked down and dont have access easily to the lsqkab code. Remind me - if/when we are able to go to the University again! to check this.. I am sure you are right - lsqkab certainly predates TER records.. All the best Eleanor On Tue, 28 Apr 2020 at 14:18, benjamin bax wrote: > > Hi Eleanor,

Re: [ccp4bb] superimposition of 3D structures with the DNA part only

2020-04-28 Thread benjamin bax
Hi Eleanor, Thanks for fix. Sometimes I just superpose three atoms (making sure they are not in a straight line). But my atom superposition lsqkab script (below) - suggests that lsqkab has a different atom count than used ‘standardly’. Has anyone else found this problematic? Thanks, Be

Re: [ccp4bb] somewhat off-topic :)

2020-04-28 Thread Michael Fairhead
Omnifit are pretty good, I have packed a few of these. They have a good psi rating and various fixed / adaptable end pieces for differing bed heights https://kinesis.co.uk/knowledgebase/omnifit-chromatography-columns From: CCP4 bulletin board On Behalf Of Artem Evdokimov Sent: 28 April 2020 13:5

[ccp4bb] somewhat off-topic :)

2020-04-28 Thread Artem Evdokimov
CCP4 friends, Sorry for the somewhat off-topic post! For many years I've been a fan of the Pharmacia XK columns and heavily relied on them for the bulk of my work. Lately, however, GE has increased the prices so much that I am reluctant to buy new columns from them. And I don't mean filled column

Re: [ccp4bb] superimposition of 3D structures with the DNA part only

2020-04-28 Thread Eleanor Dodson
I MEANT to upgrade lsqkab to accept DNA, and there is a small possibility that I did! Cheers Eleanor On Tue, 28 Apr 2020 at 11:52, Carter, Charlie wrote: > In my experience, lsqkab wouldn’t orient nucleic acid atoms, and I think > Eleanor once told me I needed a different alternative for nucleic

Re: [ccp4bb] superimposition of 3D structures with the DNA part only

2020-04-28 Thread Carter, Charlie
In my experience, lsqkab wouldn’t orient nucleic acid atoms, and I think Eleanor once told me I needed a different alternative for nucleic acids. If this is no longer true, I’m happy to learn of it. Charlie On Apr 28, 2020, at 6:40 AM, benjamin bax mailto:ben.d.v@gmail.com>> wrote: HI Fre

Re: [ccp4bb] superimposition of 3D structures with the DNA part only

2020-04-28 Thread benjamin bax
HI Fred, I still use command line version of lsqkab to do this kind of DNA fitting - script below only uses mainchain atoms (not bases) which helps if you have different DNAs. Chain E and F are DNA. Ben ./lsq-hinge-6fqv-bin-EV-B.com > lsq-hinge-6fqv-bin-EV-B.log cat lsq-hinge-6fqv-b