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*To*: ccp4bb@dl.ac.uk*Subject*: [ccp4bb]: MLPHARE question*From*: "cristy m. nonato" <mcn22@cornell.edu>*Date*: Wed, 06 Dec 2000 10:58:10 -0500*Organization*: Clardy Lab*Sender*: owner-ccp4bb@dl.ac.uk

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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