I am trying to do phasing using mlphare. I have Ir derivative for a protein crystal in C2 space group. I found 4 sites for this derivative. however, when I try to refine them using mlphare, it gave me error : IN SUBROUTINE MATSOL: DET IS LESS THAN 10E-3. I checked my input file, I did not refine the y coordinates for the first site (x 0 z). Then what is the problem? Thanks.
Here is my input file:
mlphare HKLIN fhsc.mtz \
HKLOUT ir3.mtz \
<< eof-phare
TITLE Initial Ir sites; 9 ref. + 1 phasing cycle
RESO 10.0 2.5
CENTRIC
CYCLE 10
THRES 2.5 0.5
ANGLE 10
PRINT AVE AVF
LABIN FP=Fnat SIGFP=SIGFnat -
FPH1=Fir SIGFPH1=SIGFir
LABOUT ALLIN PHIB=PHI_Ir1 FOM=FOM_Ir1
DERIV ir
DCYCLE PHASE ALL REFCYC ALL KBOV ALL
RESO 15.0 2.5
ATOM Ir 0.471 0.000 0.024
0.31 BFAC 30.000
ATREF X ALL Z ALL OCC ALL
ATOM Ir 0.293 0.258 0.022 0.21
BFAC 30.000
ATREF X ALL Y ALL Z ALL OCC ALL
ATOM Ir 0.752 0.362 0.026
0.25 BFAC 30.000
ATREF X ALL Y ALL Z ALL OCC ALL
ATOM Ir 0.127 0.038 0.450
0.17 BFAC 30.000
ATREF X ALL Y ALL Z ALL OCC ALL
END
eof-phare
Thanks in advance.
hongmin
-- ------------------------------- Hongmin LI, Ph.D. Wadsworth Center New York State Department of Health Empire State Plaza, P.O. Box 509 Albany, NY 12201-0509 Tel: 518-486-9154 Fax: 518-474-7992