Re: [ccp4bb] AI papers in experimental macromolecular structure determination

2021-08-03 Thread Shekhar Mande
In particle picking, you may wish to include the following: George, B., Assaiya, A., Roy, R.J. *et al.* CASSPER is a semantic segmentation-based particle picking algorithm for single-particle cryo-electron microscopy. *Commun Biol* 4, 200 (2021). https://doi.org/10.1038/s42003-021-01721-1 On Tue,

Re: [ccp4bb] just out of totally idle curiosity ...

2016-11-09 Thread Shekhar Mande
All the refugees after Brexit, and the latest in the "most powerful"country, can seek refuge in India. Since several millennia we have offered- and continue to offer total detachment from anything and everything happening around oneself, mental peace and ultimate pleasure in the spirituality. I gue

Re: [ccp4bb] asymmetric homotrimer in the asu

2014-12-11 Thread Shekhar Mande
Several years ago, we had an interesting case, where the molecule - a tetramer, did not possess the classical 222 or 4-fold symmetry. Rather, two monomers were related by a 2-fold, and other two monomers were related by yet another 2-fold. Ofcourse, the confirmation that it was indeed a tetramer w

Re: [ccp4bb] Normal mode refinement

2014-10-20 Thread Shekhar Mande
I agree with Ethan. In philosophy, NMA is a useful analysis to study low frequency collective motions. That is true by taking a stand-alone structure and explore such motions of biological interest. Domain motions in the crystallographic environment need not necessarily correspond to those of

[ccp4bb] Beamline Scientist opening

2013-06-20 Thread Shekhar Mande
I am posting this job opening for a beamline Scientist position on behalf of Prof. D D Sarma. Interested candidates may write to him directly. The advertisement reads as below: *Beam-line Scientist and Engineer Positions* *at Elettra, Italian Synchrotron source, Trieste, ITALY* Two beam-line

Re: [ccp4bb] popular piece on X-ray crystallography

2013-04-19 Thread Shekhar Mande
Following up on the original post, I was recently asked to give a popular account of 100 years of X-ray diffraction in about 6 minutes :) This was broadcast on All India Radio from New Delhi on the 12th April across India, but the conservative estimates suggest that no more than 5 persons heard it

Re: [ccp4bb] Who invented PDB format?

2013-01-06 Thread Shekhar Mande
As a person who wears two hats- "we- the crystallographers" and "they- the bioinformaticians" it is interesting to see that the world can be divided by one of the most trivial issues- coordinate formats! Enjoying the debate :) Shekhar On Sun, Jan 6, 2013 at 8:02 PM, Boaz Shaanan wrote: > Dear

Re: [ccp4bb] Water

2012-03-07 Thread Shekhar Mande
Welljust to add, it has been our contention that many of the metal ions have been modelled as waters in several structures- due perhaps to the lack of sufficiently high resolution data. We published some of the potential metal binding sites in many structures a few years ago: Proteins. 2008 M

Re: [ccp4bb] Strange density on Serine oxygen.

2010-11-24 Thread Shekhar Mande
Phosphoserine ? शेखर चिं मांडे हैदराबाद On Wed, Nov 24, 2010 at 5:40 PM, Vinson LIANG wrote: > Dear all, > > I'm refining a structure and find some strange triangle density on the > oxygen of Ser and Thr at the C terminus. One picture of the strange density > is attached here. Could anyone plea

Re: [ccp4bb] Will 3mFo-2DFc maps have less model bias than 2mFo-DFc maps?

2010-07-29 Thread Shekhar Mande
One of the early references for mFo- nFc is: Vijayan, *Acta Cryst.* (1980). A*36*, 295-298 You may also like to read the book on Fourier transforms in crystallography by Ramachandran and Srinivasan. Shekhar On Fri, Jul 30, 2010 at 4:25 AM, Pavel Afonine wrote: > Hi Ian, > > please correct me

Re: [ccp4bb] non-symmetric tetramer ?

2010-07-29 Thread Shekhar Mande
Peanut lectin, when we solved the structure in the 90's, had a very unusual non-symmetric tetramer. Till we solved the structure, there were examples only of symmetric tetramers 222 (say, ConA), or 4 (e.g. Neuraminadase) in the literature. Peanut lectin had two dimers, each with a two-fold symmet