Table 1.
Crystallographic Data and Refinement Statistics for R163K
| form 1 | form 2 | |
|---|---|---|
| X-ray source | APS SER-CAT ID | APS SER-CAT BM |
| wavelength (Å) | 1.00000 | 0.97243 |
| no. of frames high pass (low pass) | 300 (200) | 190 (n/a) |
| oscillation range (deg) | 0.5 (0.5) | 0.5 |
| crystal to detector distance (mm) | 380 (450) | 300 |
| temperature (K) | 100 | 100 |
| space group | P3221 | P3221 |
| unit cell dimensions | ||
| a, b (Å) | 123.74 | 120.74 |
| c (Å) | 284.77 | 129.77 |
| volume (Å3) | 2531628 | 1098404 |
| % solvent, Matthews coeff | 57, 3.0 | 67, 3.9 |
| mosaicity (deg) | 0.33 | 0.52 |
| resolution range (Å) (outer shell) | 50.0-2.7 (2.77-2.70) | 50.0-2.5 (2.59-2.50) |
| average redundancy | 7.1 | 4.7 |
| average I/σ(I) | 15.5 | 7.8 |
| total no. of reflections | 517709 | 142162 |
| no. of unique reflections | 72672 | 30034 |
| completeness (%) (50.0-3.0 Å) | 95.5 (95.1) | 70.4 (97.4) |
| total linear R-merge | 20.7 | 13.8 |
| R-value (%) | 27.8(Refmac5) | 26.8(CNS) |
| Rfree-value (%) | 27.8(Refmac5) | 26.8(CNS) |
| Ramachandran statistics | ||
| residues in most favored regions (%) | 83.1 | 86.6 |
| residues in additionally allowed regions (%) | 16.5 | 13.2 |
| residues in generously allowed regions (%) | 0.4 | 0.2 |
| residues in disallowed regions (%) | 0 | 0.0 |
| average B factors for subunits A-F | 30.5, 24.8, 37.5, 46.9, 68.2, 81.9 | 45.6, 56.3 |