Huge E(XREF)+correction

dima at cryst.bioc.cam.ac.uk dima at cryst.bioc.cam.ac.uk
Thu Oct 22 08:47:09 EST 1998


Small correction: I am using 1/2 of wa.
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Hello crystallographers !!!

I am refining the structure (XPLOR 3.851) and during the positional refinement (powell minimization)
I am getting very large energies for XREF term. Can anybody explain why is this happening? Is it
related to scaling? The structure solved by MR (mutant structure), spacegroup C2221, data is very
good (Rmerge=4%, last shell 30%, 60% of reflections with I/sigma > 3 in the last shell) and complete
(90%) resolution 2.5, the model is 95 % complete, bulk solvent used.

XRTEST: number of selected reflections   30206
 XRFILL: #scatt.= 5532 #anomalous=  0 #special pos.=  0 occupancies=1
 XFFT: using grid [ 90, 96,384] and sublattice [ 90( 91), 96( 97),192]
 TRRESI: ->[TEST SET (TEST=1)] Fobs/Fcalc scale=   0.446 R=       0.408
 TRRESI: ->[WORKING SET (TEST=0)] Fobs/Fcalc scale=   0.449 R=       0.396
 --------------- cycle=     7 ------ stepsize=    0.0000 -----------------------
 | Etotal =86284.423  grad(E)=44.989     E(BOND)=760.244    E(ANGL)=3144.373   |
 | E(DIHE)=208.594    E(IMPR)=749.659    E(VDW )=1989.093   E(HARM)=0.242      |
 | E(NCS )=47.109     E(XREF)=73841.679  E(PVDW)=5543.431                      |
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Cheers
Dima
===================================================
Mr Dimitri Y Chirgadze
Department of Biochemistry
University of Cambridge
80 Tennis Court Road
Cambridge CB2 1GA
UK

Tel: 44(0)1223 766029
Fax: 44(0)1223 766082
E-mail: dima at cryst.bioc.cam.ac.uk
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