Re: [ccp4bb] H32 or R 3 2 :H

[Eleanor Dodson]

Yes, the PDB required format is H 32 - but the xHM symbol is: 'R 3 2 :H'

I guess the PHENIX group are trying to pressurise the wwwPDB to change..


symbol Hall ' R 3 2"'
symbol xHM  'R 3 2 :H'
symbol old  'H 3 2'

Anyway as a mere user compromise is probably the simplest solution!
  Eleanor



James Stroud wrote:

Disclaimer: Phaser is the greatest MR program I've ever seen.

However:

"The Hermann-Mauguin space group symbol is given without parenthesis,
e.g., P 21 21 2 and using the full symbol, e.g., C 1 2 1 instead of C 2."
  -- The RCSB
  http://deposit.rcsb.org/adit/docs/pdb_atom_format.html

I don't understand why specifications aren't consulted. It seems a lot easier to create a record that conforms to the most widely accepted specification than to invent a parser that can read any format one can possibly imagine.

</Rant>

James


On Dec 14, 2009, at 9:04 AM, Eleanor Dodson wrote:

hypFdemo_28.pdb:
CRYST1   58.351   58.351  155.876  90.00  90.00 120.00 R 3 2 :H      1

I dont hold a candle for either of these SGs but Phaser is now outputting the R 3 2 :H and many many other CCP4 programs are then falling over

Can the symlib be modified to accept both?
Eleanor