Hi everybody, Thank you for your comments!
The data sets that index in I222 tend to have shorter a and b axes. I have data sets in I222 with a=95.31 b=106 c=125.9 though (still need to look at these in detail). These axes are relatively close to those in the original P22121, which I processed and refined. Some of the P22121 data sets with strong translational NCS, which can be solved in I222 too, have dimensions of a=93.04 b=104.3 c=123.6; i.e. very similar to the original P22121 that is inconsistent with I222. The off-origin Patterson peak in the P22121 space group with trans. NCS is at 0.46, 0.50, -0.50 and at 22 % height - relative to the origin peak. This peak is also present in the originally solved P22121 (where no substantial translational NCS was flagged), with a peak height of 18 %. Cheers, Florian P.S.: As I understand, P22121 should be fine to process (and deposit in the PDB); and there is no need to reindex to HM convention P21212. On Oct 13, 2014, at 11:08 AM, Eleanor Dodson <eleanor.dod...@york.ac.uk<mailto:eleanor.dod...@york.ac.uk>> wrote: Hmmm - well the I212121 cell and the P21221 cells you give here have different volumes, so they cant be just rearrangements of symmetry operators and non-cryst translation. Do you get other sets of cell dimensions for different processing? Eleanor On 13 October 2014 09:47, Florian Schmitzberger <schmitzber...@crystal.harvard.edu<mailto:schmitzber...@crystal.harvard.edu>> wrote: Hi everybody, I collected a number of X-ray data sets from crystals originating from the same cryst. drop. I solved the initial structure in P22121 space group by MR with Phaser locating two molecules (data to ~ 2.1 Angstr.); refined R/Rfree: 0.213/0.244. Processing of some of the other data sets with XDS/Aimless is consistent with I222 space group (resolution ~ 2.6 Ang.). I can locate one molecule. The unit-cell dimensions for I222 and the initial P22121 space groups for two of the data sets are: I222: a=87.8 b=101.18 c=123.63; P22121: a=93.34 b=105.47 c=122.98; I superposed the molecule in I222 onto one of the two located for the initially solved P22121; the orientation of the NCS-related molecule in P22121 differs from the crystallographic-symmetry related one in I222. Trying to solve this P22121 data set in I222 with MR, does not result in high Z scores, and maps do not look good. Some of the data sets that process in I222 to ~ 3 Angstr., I can also solve in P22121, locating two molecules (differences may not be that clear in this case, since the resolution is lower). Some other data sets process in P22121 with Aimless; with a substantial off-origin Patterson peak, indicating translational NCS. For these, Phaser positions two molecules that are related by crystallographic translational NCS. These two molecules are crystallographic-symmetry related in the original P22121 data set. I can also solve these data sets in I222 space group, with the overall Z score higher than for the P22121 data. I am uncertain, what the ‘true’ space group for some of my data sets is. Could it be that for data that process in P22121, but can be solved in I222, reflections that would indicate I222 space group were not collected? Alternatively, perhaps what I am seeing is that there is a (gradual) transition of the crystal lattice (between P22121 and I222 or vice versa), caused by variation in crystal handling/cooling or exposure to X-rays. It’s relevant to me, because in P22121 space group, a region of the molecule that is of biological interest makes NCS-related crystal contacts that are crystallographic-symmetry related in I222. Has anybody observed similar cases? I would appreciate comments. Cheers, Florian
