[ccp4bb]: MLPHARE question

["cristy m. nonato" <mcn22@cornell.edu>]

    Dear all

    I am trying to solve my structure using MIR. After finding the first
site for the first derivative using SHELXS, I refined it using MLPHARE
and I used a SIR difference fourier map to find the next site.
    Now I want to refine this second site using MLPHARE and that is when
my problems started.
    My space group is P61/P65, so the Z position is undetermined.  For
the first site I only refine X and Y and Z should be the origin. I try
to refine now X Y and Z for the second site, but the program does not
allow me to refine Z.
    My question is: How do I fix my origin for the first site and refine
Z ( related to this origin) for the second site?

    I have attached my script.

    Thanks in advance

    Cristy


mlphare                 \
HKLIN iodo_step1.mtz \
HKLOUT iodo_lead_step3.mtz \
DATOUT test.dat \
<< END-phare
TITLE Ref and Phasing I sites
RESO 100.0 3.5
CENTRIC
ANGLE 10
THRESHOLD 2.5 0.5
PRINT AVF AVE MON 1000
CYCLES 10
LABI FP=FP SIGFP=SIGFP -
FPH1=FPi SIGFPH1=SIGFPi
LABO  ALLIN PHIB=PHI_step3 FOM=FOM_step3
EXCLUDE DIFF 650
DERIV
DCYCLE PHASE ALL REFCYC ALL KBOV ALL
ISOE     100 100 100 100 100 100 100 100 100 100
ATOM   I     0.1305  0.1653  0.0190  1.000 BFAC   25.000
ATREF X ALL Y ALL  OCC ALL
ATOM   I     0.1134  0.2305  0.0203  1.000 BFAC   25.000
ATREF X ALL Y ALL Z ALL OCC ALL
END
END-phare


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