Table 1. Crystallographic data.
Values in parentheses are for the last resolution shell.
| SeMet P3121 | P212121 | |
|---|---|---|
| Data collection | ||
| Wavelength () | 0.97907 | 1.0000 |
| Beamline | ID | BM |
| Unit-cell parameters () | a = b = 56.5, c = 63.5 | a = 36.6, b = 49.2, c = 53.8 |
| Resolution () | 1.98 (2.011.98) | 1.75 (1.781.75) |
| Total No. of reflections | 73492 | 63568 |
| No. of unique reflections | 8447 | 10026 |
| Multiplicity | 8.7 | 6.3 |
| Completeness (%) | 97.2 (76.3) | 97.7 (82.2) |
| R merge † (%) | 12.5 (26.2) | 4.9 (29.2) |
| I/(I) | 12.5 (3.7) | 31.6 (3.9) |
| Refinement statistics | ||
| Model composition | 901 non-H atoms, 100 solvent (oxygen) | 900 non-H atoms, 95 solvent (oxygen) |
| Resolution limits () | 26.71.98 | 29.41.75 |
| Reflections in working set | 8427 | 9989 |
| Reflections in test set | 729 | 489 |
| R cryst ‡/R free (%) | 18.4/22.9 | 18.5/22.5 |
| R.m.s. deviations | ||
| Bond lengths () | 0.012 | 0.013 |
| Bond angles () | 1.3 | 1.3 |
| Ramachandran plot, residues in (%) | ||
| Favored regions | 100 | 98.95 |
| Generously allowed regions | 0 | 1.05 |
| Disallowed regions | 0 | 0 |
†
R
merge = 
, where I
i(hkl) is the intensity of the ith observation and I(hkl) is the mean intensity of the reflections.
‡
R
cryst = 
, the crystallographic R factor; R
free =
, where all reflections belong to a test set of randomly selected data.