TABLE 1.
Crystallographic data, phasing, and refinement statistics
| Parameter | Data seta |
|
|---|---|---|
| Selenomethionine | Native | |
| Data collection | ||
| Radiation source | NSRRC 13B1 | DLS MX I04 |
| Space group | C121 | C121 |
| Unit cell dimensions | ||
| a, b, c (Å) | 156.983, 120.335, 79.037 | 157.88, 121.4, 79.76 |
| α, β, γ (°) | 90.0, 100.46, 90.0 | 90, 100.46, 90 |
| Wavelength (Å) | 0.97893 | 0.97950 |
| Resolution range (Å) | 94.91–2.0 (2.07–1.997) | 39.16–2.73 (2.83–2.73) |
| Total no. of reflections | 234,835 (22,892) | 293,493 (21,627) |
| Unique no. of reflections | 89,418 (9,157) | 39,132 (2,847) |
| Rmergeb (%) | 9.8 (67.7) | 17.2 (78.4) |
| Mean I/σ<I> | 8.5 | 8.7 |
| Completeness (%) | 91.47 (93.91) | 99.9 (99.8) |
| Redundancy | 2.6 (2.5) | 7.5 (7.6) |
| Refinement | ||
| Rwork/Rfreec (%) | 21.68/24.62 | 22.7/27.66 |
| No. of atoms (non-H) | 6,383 | 6,375 |
| Protein | 6,090 | 6,264 |
| Ligand/ion | 3 Zn | 3 Zn |
| Water | 290 | 108 |
| Model quality | ||
| Estimated coordinate error (Å) | 0.24 | 0.39 |
| RMSD | ||
| Bond length (Å) | 0.022 | 0.01 |
| Bond angle (°) | 1.749 | 1.20 |
| Ramachandran plot | ||
| Favored region (%) | 98.0 | 96.0 |
| Allowed region (%) | 1.87 | 3.38 |
| Outliers (%) | 0.13 | 0.62 |
a
The highest-resolution values are indicated in parentheses.
b
Rmerge = Σ Σ |Ii − <I>|/Σ Σ Ii, where is Ii the intensity measurement of reflection h and <I> is the average intensity from multiple observations.
c
Rwork = Σ ||Fo| − |Fc||/Σ |Fo|, where Fo and Fc are the observed and calculated structure factors, respectively; Rfreeis equivalent to Rwork, but 5% of the measured reflections have been excluded from the refinement andset aside for cross-validation.