TABLE 1.
Data collection and refinement statisticsd
| Statistical elemente | Crystal type
|
|
|---|---|---|
| TaBr (infection wavelength) | Native | |
| Data collection statistics | ||
| Space group | I213 | I213 |
| Cell dimensions | a = b = c = 108.302 Å | a = b = c = 108.874 Å |
| Wavelength (Å) | 1.2553 | 1.0000 |
| Resolution range (Å) | 50.0-2.1 | 50.0-1.8 |
| No. of observations | 252, 264 | 316, 394 |
| No. of unique reflections | 1,2407 | 19,035 |
| Completeness (%) | 99.8 (99.3) | 99.97 (100.0) |
| Redundancy | 9.2 | 5.7 |
| Mean I/σ(I) | 12.85 (2.5) | 22.96 (2.36) |
| Rsyma on I | 0.110 (0.685) | 0.048(0.600) |
| Highest resolution shell (Å) | 2.18-2.10 | 1.86-1.80 |
| Refinement statistics | ||
| Rworkb | 0.196 (0.27) | |
| Rfreec | 0.233 (0.298) | |
| Protein atoms (avg. B factor) | 961 (24.8) | |
| Solvent atoms (avg. B factor) | 188 (38.5) | |
| Hetero atoms (avg. B factor) | 8 (37.8) | |
| RMSDf bond length | 0.014 Å | |
| RMSD bond angle | 1.49 ° | |
| Stereochemical validation | ||
| Most favored (non-Gly, non-Pro) | 93 (86.9%) | |
| Generously allowed | 14 (13.1%) | |
| Additionally allowed | 0 | |
| Disallowed | 0 | |
a
Rsym = Σhkl[(ΣjIj − <I>)/ΣjIj].
b
Rwork = ΣhklFo − Fc/ΣhklFo, where Fo and Fc are the observed and calculated structure factors, respectively.
c
Five percent (1,023 reflections) of randomly chosen reflections was used in the calculation of Rfree.
d
Values in parentheses are for data corresponding to the outermost shell.
e
For the phasing step, the following values were obtained: figure of merit SOLVE, 0.36; RESOLVE, 0.68; DM, 0.76.
f
RMSD, root mean square deviation.