Re: [ccp4bb] indexing(?) question in P21 - solved

[Bryan Lepore]

On Thu, Apr 19, 2012 at 4:28 PM, wtempel  wrote:
> I went ahead and explicitly applied that +0.5*a translation. [...] It turns 
> out that after the origin
> shift, some distances between equivalent atoms of the two structures
> exceeded 3A

I'd be interested to know if cphasematch would reach the exact same
solution - i.e. how did you know to shift along a?

>  A (sic) failed to do any better than having them offset by approx. 32A 
> exactly along the a-xis.

isn't this the same thing that was done above?

-Bryan

[ccp4bb] indexing(?) question in P21 - solved

[wtempel]

Hello Phil,
I went ahead and explicitly applied that +0.5*a translation. Worked like a
charm.
My excuse for not trying earlier? Within the project, I have dealt with
many additional complex crystals, and have gotten used to simply "hopping
crystals", i.e. refine the same structure in the highly isomorphous
lattices, without molecular replacement. In one case I had to initially
resort to rigid body rather than restrained refinement. This time, even
rigid body refinement did not succeed. It turns out that after the origin
shift, some distances between equivalent atoms of the two structures
exceeded 3A, more than I expected after looking at the cell constants.
Thank you,
W.