Someone here has seen his Rfactors leap from 18% to 42% and was naturally
distressed!
We have tracked down the problem to this:
Steps he took were:
1) Integrate with XDS and feed output through pointless/aimless etc.
He used a phenix refined mtz to Match Laue and indexing
The space group
Eleanor
Clearly the space group name when given should always override the number,
since whereas there is universal agreement on what the names should be
(allowing for variants such as P21 and P1211 and +/- redundant spaces),
there is no universal agreement on what the numbers should be (in fact
Surely Refmac or any other program should honour the symmetry operators in the
MTZ file - that's why they are there!
Phil
On 23 May 2014, at 12:34, Eleanor Dodson eleanor.dod...@york.ac.uk wrote:
Someone here has seen his Rfactors leap from 18% to 42% and was naturally
distressed!
We
OK I guess Pointless is accepting the number as given in the reference file,
rather than changing it.
If Pointless is just determining the space group it does give the correct
(i.e. weird CCP4 convention) number
* Space group = 'P 2 21 21' (number 3018)
I'm not sure how to test this as I
