Since this is a change in cell convention from an acute monoclinic to an
obtuse monoclinic indexing, I suspect that more than a change in the mtz
header is required. The reciprocal lattice needs to be reindexed. Will
pointless perform this task?
Dale Tronrud
On 06/08/11 08:10, Vellieux Frederic wrote:
> Zhiyi Wei wrote:
>> Dear all,
>>
>> I have a P2 derivative dataset with beta=89.6. I try to change the
>> beta to 90.4 to be consistent with the native dataset. Should I do sth
>> with the HKL, like applying a matrix? Thanks a million!
>>
>> Best,
>> Zhiyi
>>
>>
>>
> Hi,
>
> Personally I would use sftools (no ccp4i GUI), to be run in a terminal
> sftools
> read mymtz.mtz
> set cell
>
> [then you specify the new cell]
>
> write mynewmtz.mtz
> stop
>
> However, before changing cell parameters I would think twice... Further,
> each data set in an mtz file can have its own cell dimensions.
> Differences in unit cell parameters of less that 1% (I think this is the
> consensus) are still isomorphous, over this you have non-isomorphism.
> There is a paper on this (Crick ?).
>
> Fred.
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