Dear Kay , I have used SG P6322 for run and P3 is the typo error.
regards Vijay On Tuesday, 3 June 2014 3:53 PM, Kay Diederichs <kay.diederi...@uni-konstanz.de> wrote: Hi Vijay, I think your data may be good enough to solve the substructure and get phases, but 1) you should be using the latest versions of SHELXC SHELXD SHELXE - it seems you are using SHELXD-2006/3 . 2) you could try more cycles (100 is on the low side) 3) you might want to try searching for less sites 4) the files you attach show runs in space group P6322, not P3 which you suggest in your posting? My personal opinion is that SHELXD is great for finding the sites, but at this resolution you want to refine the sites, and calculate phases with other programs/pipelines, like Phaser/Crank/Crunch. best, Kay On Tue, 3 Jun 2014 16:37:58 +0800, vijay srivastava <vijaytec...@yahoo.co.in> wrote: >Dear All, Does anyone know of a facility that provides amino acid analysis for determination of SeMet incorporation in a recombinant protein? We're looking for some advice about how to proceed with a structure we're working on.� Our protein is 350 amino acids (10 methionine are present) and naturally binds magnesium.� We have a SeMet data set at peak that goes down to 5.4 angstroms.� We tried to find the heavy atom position with Shelxcde program. The log file is given as below. Resl. Inf - 8.0 - 6.0 - 5.6 - 5.4 - 5.2 - 5.0 - 4.8 - 4.6 - 4.4 - 4.2 - 3.98 N(data) 529 643 241 29 0 0 0 0 0 0 0 <I/sig> 63.5 19.5 10.6 10.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 %Complete 94.1 98.9 99.2 18.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 <d"/sig> 3.06 1.24 1.07 1.21 I am also attaching the .lst and .res file and from that we were considering that only one selenomethionine position.We have one monomer per AU (-unfortunately, MR is not working for this project). The space group is P3 .� We also have a native set down to 3.4 angstroms.� While we understand that we may need more phasing information we're wondering if anyone might have some other suggestions or insights about how we can move forward given the data that we currently have. Can we extend the phases with our native data set. Thanks in advance for any advice. regards � Vijay
