Table 1.
| SeMet | ||||
|---|---|---|---|---|
| Data collection | ||||
|
| ||||
| Space group | P212121 | |||
| Cell dimensions (Å) | a = 33.98, | |||
| b = 36.02, | ||||
| c = 92.81 | ||||
|
| ||||
|
SeMet (peak) |
SeMet (remote) |
SeMet (inflection) |
merged (solve) | |
|
| ||||
| Wavelength (Å) | 0.9791358 | 0.9184018 | 0.979569 | |
| Resolution (Å) | 50 - 2.15 | 50 - 2.10 | 50 - 2.15 | |
| (2.19 - 2.15) | (2.14 – 2.10) | (2.19 - 2.15) | ||
| Total reflections | 50936 ? | 55390 | 51303 | |
| Unique reflections | 11880 (578) | 12905 (659) | 11969 (593) | |
| Rsym (%) | 3.6 (28.8) | 3.4 (33.9) | 3.6 (32.4) | |
| I/σ(I) | 35.1 (5.2) | 40.0 (4.4) | 35.4 (4.4) | |
| Completeness (%) | 99.9 (100) | 99.8 (100) | 99.9 (100) | |
| Redundancy | 4.3 (4.3) | 4.3 (4.2) | 4.3 (4.2) | |
| Wilson B factor | 41.06 | 39.83 | 42.31 | |
|
| ||||
| Refinement | ||||
|
| ||||
| Resolution (Å) | 31.91 – 2.10 | |||
| (2.65 – 2.10) | ||||
| Unique reflections | 7067 (3462) | |||
| Rwork | 21.63 (22.03) | |||
| Rfree | 25.15 (24.66) | |||
| Stereochemistry | ||||
| Res. in favored region (%) | 98.02 | |||
| Res. in allowed region (%) | 1.98 | |||
| Number of atoms | ||||
| Protein | 856 | |||
| Water | 44 | |||
| Ca2+ | 1 | |||
| B factors | ||||
| Protein | 38.84 | |||
| Water | 36.99 | |||
| Ca2+ | 119.53 | |||
| Rmsd | ||||
| Bond lengths (Å) | 0.008 | |||
| Bond angles (°) | 1.102 | |||
| Residues not modeled | ||||
| A | 62 – 67 | |||
| B | −2 – 1 (conformer B), | |||
| 63 – 67 | ||||