Re: [ccp4bb]: refine anomalous in mlphare

[Laurent Maveyraud <maveyrau@ipbs.fr>]

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Marie Zhang wrote:
> 
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> Dear CCP4 users.
> 
> Does anybody know if mlphare can refine the anomalous alone (like SAD,
> not SIRAS)? If so, could somebody kindly provide me some information of
> the way of doing it.  Thank you.
> 
> Marie Zhang

Hi,

this is the way I do it (didn't give good enough phases thouhg...)

mlphare hklin input.mtz \
        hklout mlphare-$1.mtz \
<<EOF
title
labin  FP=FAu SIGFP=SIGFAu -
   FPH1=FAu SIGFPH1=SIGFAu DPH1=DAu SIGDPH1=SIGDAu
labout ALLIN PHIB=PHIB FOM=FOM -
    HLA=HLA HLB=HLB HLC=HLC HLD=HLD
cycle 10
angle 10
resolution 20 2.4
print AVE AVF
deriv Au - 4 sites de Sharp
scale FPH1 1.0 0
dcycle phase all refcyc all
anoe   25.91   24.09   21.62   20.25   22.19   23.74   26.47   26.96
ATOM Ano 0.048  0.0    0.099  0. 7.7 BFAC 15.16
ATREF AX ALL AZ ALL AOCC ALL
ATOM Ano 0.955  0.331  0.596  0. 7.6 BFAC 16.95
ATREF AX ALL AY ALL AZ ALL AOCC ALL
EOF

just assign both your FP and FPH1 to the same columns, and use atom type
Ano (it is just a 1 electron atom... hence your anomalous occupancy
should reflect f"). Put a 0 for the isomorphous occupancy (you don't
have any isomorphous signal...), and refine everyhting with only the
anomalous signal (ie ATREF AX ALL AY ALL instead of ATREF X ALL Y
ALL...).

good luck !

laurent
- 


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Laurent Maveyraud               
Groupe de Cristallographie Biologique  -  IPBS-CNRS

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