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Checking Convergence

Several parameters can be used as convergence criteria. The first criterion is map quality. A map with coefficients $(3F_o-2F_c/2mF_o-DF_c,\alpha_c)$ is calculated from the last ARP model. The crystallographic R factor is a reasonable quantity to monitor.
In warpNtrace mode, look at the 'Connectivity index' after each autobuilding. In general, if the program stopped with a connectivity index of above 0.8 there is room for further improvement, the refinement has not converged. Submit additional cycles. A value for connectivity index of above 0.95 is a very good sign for convergence, though it can often stay between 0.9-0.95 if you have disordered parts. What to do if the R factor stays at the values around 30%:
If for example after 5 or 10 cycles, R dropped to 28-34% and stayed there for the next 10 cycles without any tendency to drop further, you may be in trouble. Try to change from Fast to Slow protocol or opposite, try to introduce phase restraints, change advanced parameters, panic, cry, etc.! We are working on more sensible suggestions all the time! Your feedback is needed and appreciated!


Richard J. Morris
1999-12-22