Web1. apr 2012 · 2. Methods Crystallographic structure refinement can be performed in PHENIX (Adams et al., 2002 , 2010 ) using X-ray data, neutron data or both types of data simultaneously.Highly customized refinement strategies are available for a broad range of experimental data resolutions from ultrahigh resolution, where an interatomic scatterer … http://www.uoxray.uoregon.edu/tnt/guide/node37.html
Towards automated crystallographic structure refinement with …
WebAnisotropic Refinement NCS constrained refinement (from 5.6.0087) Geometry keywords Using segment id External distance, angle etc restraints Harmonic restraints Torsion angle restraints VDW restraints (excluding antibumping between specified atoms - 5.6.0065) NCS restraint (automatic ncs and local ncs restraints - 5.6.0043) Web4.5.5 Using Strict NCS. Coot can use a set of strict NCS matrices to specify NCS which means that NCS-related molecules can appear like convention symmetry-related molecules. ... The use of “Refinement” is similar - with the addition of using a map. The map used to refine the structure is set by using the “Refine/Regularize Control” dialog. air marine cargo inc
Structure refinement in PHENIX
WebAfter you have the correct model refinement with tNCS is the same as without. Don't apply NCS restraints early on. You would expect somewhat higher R-factors with tNCS but that's … WebDetection and using NCS in refinement (NCS restraints) Refinement using X-ray, neutron or both data simultaneously (joint X-ray and neutron refinement) Complex refinement strategies in one run Refinement at subatomic resolution (approx. < 1.0 A) with IAS model Refinement using twinned data Webrefinement Refinement with REFMAC5 requires reflection data, a set of model coordinates, and a library defining the restraints for standard groups. If a non-standard group is … air martin avvitatori