Table 1.
Data collection and refinement statisticsa
| SeMet | Native | |
|---|---|---|
| Data collection | ||
| Space group | P21212 | P21212 |
| Cell dimensions, a, b, c (Å) | 137.34, 266.60, 73.95 | 136.93, 265.29, 74.13 |
| Molecules per AU | 4 | 4 |
| Wavelength (Å) | 0.97915 (peak) | 0.96419 |
| Resolution range (Å) | 30–3.0 (3.1–3.0) | 40–2.7 (2.8–2.7) |
| No. of measured reflections | 610 027 | 458 643 |
| No. of unique reflections | 55 387 (5441) | 75 226 (7371) |
| Completeness (%) | 100.0 (100.0) | 99.9 (99.4) |
| Multiplicity | 11.0 (11.1) | 6.1 (5.8) |
| Average I/σ(I) | 7.4 (3.8) | 12.4 (3.5) |
| Rmergeb | 0.136 (0.598) | 0.081 (0.443) |
| Mosaicity (deg) | 0.254 | 0.261 |
| Refinement | ||
| Resolution range (Å) | 20.0–3.0 | 20.0–2.7 |
| No. of reflections (work/test) | 51 210/3916 | 71 091/3805 |
| Rwork/Rfreec | 22.0/27.2 | 22.7/27.3 |
| B-factors (Å2) (protein/solvent) | 47.6/50.1 | 44.0/31.2 |
| R.m.s. deviations | ||
| Bond lengths (Å) | 0.0082 | 0.0072 |
| Bond angles (deg) | 1.50 | 1.39 |
| Ramachandran plot | ||
| Most favored (%) | 80.5 | 84.1 |
| Additionally allowed (%) | 17.0 | 13.9 |
| Generously allowed (%) | 1.6 | 1.5 |
| Disallowed (%) | 1.0 | 0.5 |
| PDB entry | 2ZAG | 2ZAI |
| Values in parentheses refer to data in the highest resolution shell in each data set. | ||
| aData collection statistics were reported previously (Igura et al, 2007). | ||
| bRmerge= ∑h∑j∣〈I〉h−Ih,j∣/∑h∑i Ih,j, where 〈I〉h is the mean intensity of symmetry-equivalent reflections. | ||
| cRwork=∑h∣∣Fo∣−∣Fc∣∣/∑h∣Fo∣, where Fo and Fc are the observed and calculated structure factor amplitudes, respectively, for reflection h. | ||