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BCHM636 - Macromolecular crystallography and dynamics

Class Website

Project

An Investigation of SOLVE using MAD data

Sean McIlwain (mcilwain@cs.wisc.edu)

Report
report.doc

Script Files
solve.setup Sets up parameters for the unit cell symmetry and experiment resolution.
generate_script.com Script to generate the MAD data for the three wavelengths
solveit.com script for automatically solving the structure given the MAD data
convert.com converts *.mtz format from resolve to *.phs format for xfit

PDB Files
1A3N.pdb Deoxygenated Human Hemoglobin coordinates
resolve.pdb Re/solved structure from MAD Data

Generated MAD data
lam1.intensities
lam2.intensities
lam3.intensities

Maps
patt_Fa.ezd Final Patterson Map calculated by solve (ezd format)
resolve_map.phs Re/solve Electron Density Map in XTalView Format
resolve.mtz Re/solve Electron Density Map in mtz format


Pictures
overlay.tiff Electron Density Map Overlayed on Calculated Model
orig_and_calc.tiff Original Coordinates overlayed on Calculated coordinates
Original in Orange, Calculated in CPK

Useful Links
Class Website
XTalView
Solve/Resolve Homepage
X-ray Anomalous Scattering, E.A. Merrit 2003

Class Home CS736 CS764 CS760 CIBM BCHM636
Home Classwork Current Research MSDM IDM PITS SpecPlot Curriculum-Vitae Downloads Fun Stuff Links
Sean McIlwain
Last modified: Sat May 17 02:21:55 CDT 2003