2011-01-19
Updated 2011-06-13

This directory contains working files and data that go with the paper

"Increasing the Radius of Convergence of Molecular Replacement by
Density and Energy Guided Protein Structure Optimization" by Frank DiMaio,
Thomas C. Terwilliger, Randy J. Read, Alexander Wlodawer, Gustav
Oberdorfer, Eugene Valkov, Assaf Alon, Deborah Fass, Herbert L. Axelrod,
Debanu Das, Sergey M. Vorobiev, Hideo Iwai, P. Raj Pokkuluri & David Baker
(2011) Nature 473, 540-543

Included are:

all_targets.xlsx  -- Excel worksheet used to generate figures and tables 

demo_1xvq_tests/  -- test data used to evaluate model-building of 1xvq starting
                  with various templates

demo_1a2b_tests/  -- directories with test data used to evaluate 
                  model-building of 1a2b starting with various templates. 
                  Includes scripts to run phenix.mr_rosetta on each and 
                  models from autobuild, mr_rosetta, and DEN refinement.

blind_tests/   -- raw data and scripts to run phenix.mr_rosetta on the blind
                  tests described in the paper


For questions on these files or suggestions for making the data easier
to use, feel free to contact Tom Terwilliger at terwilliger@lanl.gov.