R3_and_SFALL

[Thomas Keitel <keitel@otto.mpimf-heidelberg.mpg.de>]

*** unsubscribe by sending the message "unsubscribe ccp4bb" to   ***
***       ccp4bb-requests@dl.ac.uk  or  Majordomo@dl.ac.uk       ***

Hi all,

looking for water positions with  ARP I encountered an error generated
by SFALL:

 SFALL:   ** Your hkl data must be resorted with l>= 0 to fit this
spacegroup  - See documentation***


The data are R3, reduced/processed with MOSFLM/CCP4 programs. The
dataset contains indices with h>=0, k>=0, l=all l, with _no_ 00l<0

The limits of hkl are reported in the SFALL documentation as:
P3/R3       h k l : h >= 0, k > 0,  0 0 l : l > 0

O.k., I tried CAD out of curiosness to generate a dataset a bit more
consistent to SFALL (no, same error).
Also, UNIQUE gives a dummy dataset with h>=0, k>=0 and l=all l and
00l>0. 

Now I am somewhat confused, what's the proper asymmetric unit for R3 in
SFALL?
I worked around it by using P1 (thanks to our generous RAM armament) but
I doubt if it's that elegant... 


Cheers    Thomas