[ccp4bb]: CNS ir_phase.inp & Heavy Atoms (MIRAS)

["Fred. Vellieux" <vellieux@ibs.fr>]

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Dear CCP4 users,

Sorry, but this is a question pertaining to the use of CNS.

In particular the Heavy Atom section (inputs/xtal_phase/ir_phase.inp).

This is according to the header supposed to refine HA sites including
anomalous data. And produce the goodies (phases, figures-of-merit,
Hendrickson-Lattman coefficients).

I cannot understand how the anomalous data is fed into the program.
The example hkl files are for multiple anomalous dispersion at 4
wavelengths. With labels F_W1, S_W1 etc...

The unusual space group seems to be correctly handled by CNS, hence I
wish to stick to CNS (remember cubes, rombohedra?).

Any help would be appreciated.

I have F, SF, F+, SF+, F-, SF-, DANO, SDANO for the derivatives
plus F, SF for the native. This is a classical case of MIRAS. But with
a "yacky" space group.

Fred.

-- 
s-mail: F.M.D. Vellieux (B.Sc., Ph.D.)
        Institut de Biologie Structurale J.-P. Ebel CEA CNRS UJF
        41 Avenue des Martyrs
        38027 Grenoble Cedex 01
        France
Tel:    (+33) (0) 438789605
Fax:    (+33) (0) 438785494
e-mail: vellieux@ibs.fr
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