Thank you for your reply, I am running Malphare through CCP4 GUI interface. I am giving mtz file and Se.pdb file as input and running it. I do not know running Malphare through script. Please help me with heavy atom refinement in Malphare.
On 20 June 2012 03:49, Pete Meyer <[email protected]> wrote: > It's not clear without looking at your input script, but it appears that > you've got a problem with either your LABIN, ATREF or ATOM lines. It might > be helpful to check out some of the example scripts distributed with ccp4. > > Pete > > > Appu kumar wrote: > >> Dear CCP4 user, >> I am facing problem in running Mlphare for >> HEAVY ATOM REFINEMENT and PHASE CALCULATO. It is running successfully but >> in output log file i am not getting any FOM for acentric. Log file output >> of one of the cycle is >> >> *** Finished refinement cycle 3 >> 0 reflections were rejected for refinement >> >> Figures of merit as functions of resolution shell >> ------------------------------**------------------- >> Resolution of each shell in angstroms: >> 19.88 11.81 8.40 6.52 5.33 4.50 3.90 3.44 >> >> Number of Measurements phased -ACENTRIC >> TOTAL >> 20 107 280 498 721 1092 1383 1342 >> 5443 >> Mean Figure of Merit >> 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 >> 0.0000 >> >> Number of Measurements phased -CENTRIC >> TOTAL >> 29 62 98 120 139 161 158 145 >> 912 >> Mean Figure of Merit >> 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 >> 0.0000 >> >> Number of Measurements phased -ALL >> TOTAL >> 49 169 378 618 860 1253 1541 1487 >> 6355 >> Mean Figure of Merit >> 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 >> 0.0000 >> >> >> Compound 1 "Se" >> ----------------------------- >> Scale Factor 1.0000 Shift 0.0000 S. D. >> 0.0000 >> Overall B 0.0000 Shift 0.0000 S. D. >> 0.000 >> ------------------------------**----------------- >> Refinement Parameter = 0.000000 >> Anomalous Refinement Parameter = 0.000000 >> ------------------------------**----------------- >> >> ====== CYCLE 4 ==============================** >> ============================= >> >> One more thing Mlphare did not giving me anamolous shift for individual >> Se site. Please guide me and suggest me your valuble ideas to overcome this >> problem. >> >> Thank you >> Appu >> >> >
