I thought H 32 was a PDB requirement?
CCP4 programs take a belt-and-braces approach - read the symbol but also
check the cell dimensions and set up symmetry accordingly..
But it is a pain if headers are inconsistent with PDB deposition
requirements - des anyone know more details?
Eleanor
Bernhard Rupp wrote:
Dear All,
I wonder whether it is a good idea to still accept H32 as
a space group in the PDB CRYST1 record, despite it may be used
internally by programs.
* The combination of hexagonal cell parameters and R32 clearly
indicates a hexagonal (obverse) axis setting in the R centered cell.
* The H-M R32 symbol with rhombohedral setting a, alpha, is inconsistent
anyhow because the cell is then primitive and not centered.
* The ITCA (and most data mining programs?) seem to be
unaware of a Bravais symbol H.
The practice of using H32 anywhere in published data should be
strongly discouraged. Internally please feel free to use whatever
works.
What is the current opinion on this?
Best, BR
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