Database for MR

A database of a portable size has been created A database of a portable size has been created. Current knowledgebase has around 14,000 unique entries from more 40,000. About 6000 of them have more than two domains, all others have one domains with loops and other flexible parts removed. All of them have been checked manually. There are 22 000 domains. One good thing of using database for MR is that we can store all necessary information (domain, multimer etc). They can be used by refinement, model (re)building programs.

Solved cases for model rebuilding Every fifteen days we produce around 100-200 “solved” cases. They can be used to test model building, bias removal map improvement after MR etc. mtz, search model, final model are stored. arp/Warp (Serge) takes them. We can make them available to other people also.

Database and discriminant analysis For “new” structure data are being accumulated for solution discrimination: R/Rfree, B values, sigmaB, occ, sigma_occ, … solved_or_not When enough data are generated then discriminant function will be designed and used for future to remove incorrect solution or incorrect portions of “solutions”

Future Classification according to 3D similarity of domains Application to model building using fragments and domains Search using sequence and/or coordinates only Data sets of “solved” and “unsolved” cases for tests