PPT-Resolution: Implications in Refinement

Swanand Gore amp Gerard Kleywegt May 6 th 2010 121 pm Macromolecular Crystallography Course Outline Intuitive idea of resolution why higher order diffraction is better Parameters model observations refinement more data is better. GIS. Using. ESRI . ArcGIS. 9.3. Arc. . ToolBox. 6. (. Cartography. ). Arc. . ToolBox. CartographyTools. Graphic. . Quality. Detect. . Graphic. . Conflict. Arc. . ToolBox. CartographyTools. Masking. wwPDB/CCDC/D3R Ligand Validation Workshop. Center for Integrative Proteomics Research, . Rutgers. 7/30-31/2015. Group D, Academic and Industrial Crystallographers:. Kathleen . Aertgeerts. (co-chair) . Maximize agreement with diffraction data. Minimize R-factor. Maximize ideality of stereochemistry. Minimize deviation from ideal bond lengths and angles. S. |F. obs. -F. calc. |. S. |F. obs. |. hkl. hkl. Michael Butler. University of Southampton. users.ecs.soton.ac.uk/mjb. Motivation. In a refinement based approach it is beneficial to model systems . abstractly . with . little architectural structure . for Concurrent Programs. Shaz Qadeer. The refinement approach. P is safe. P = P. 0. refines P. 1 . … P. k-1. refines . P. k. is safe. Abstraction. Refinement. Layered proof could be simpler both for human and computer. We cannot complete that refinement due to a little problem: in order to get the new values and , we need not only the values of and just produced by the recursive call, , which was not sav Maximize agreement with diffraction data. Minimize R-factor. Maximize ideality of stereochemistry. Minimize deviation from ideal bond lengths and angles. S. |F. obs. -F. calc. |. S. |F. obs. |. hkl. hkl. Niki. Vazou. 1. , Patrick M. Rondon. 2. , and . Ranjit. Jhala. 1. 1. UC San Diego . 2. Google . 1. Vanilla Types. 12 :: . Int. 2. Refinement Types. 12 :: . {. . v: . Int. . |. v > 10. Inference. Hiroshi Unno (University of Tsukuba). Joint work with: Naoki Kobayashi, . Tachio. Terauchi, . Ryosuke. Sato, Takuya . Kuwahara. , . Kodai. Hashimoto, . Sho. Torii. 2015/7/4. HOPA 2015. procedure for . native structure. phenix.refine. . yourcoords.pdb. . m230d_2017_scaled.mtz . refinement.input.xray_data.labels. =". FP_native-cris. . SIGFP_native-cris. “ . output.prefix. =. nativeround1. Lewis & Clark Workshop. Macromolecular Crystallography. © Michael S. Chapman. 11/6/2009. Michael S. Chapman (Oregon Health & Science University). 1. Model-Building. Part I – Mostly to be replaced by practical. To be music…. you must be able to understand the lyrics.. Standard. Rule. Test. Principle. Part One. LD Theory. . “Lincoln-Douglas debate provides excellent training for development of skills in . Fig S2yLi EuA-DRietveld refinement of the SXRD patterns of Na099-xxAl1-xSi1xO4yLi 001EuNASO yLi Eu 0 y 015 samplesTable S1 Main parameters of processing and refinement of the NxASO 0 x 025 and NxASO -EM maps. Garib Murshudov. MRC-LMB, Cambridge, UK. Contents. Importance of phases. Fit into EM maps: likelihood and restraints. Overfitting. Effect of . oversharpening. Form factors. Brown et al, (2015) Tools for macromolecular model building and refinement into electron .