Table I.
Data collection and refinement statistics for structures of Rv3671c.
| Rv3671c_161-397 | Rv3671c_179-397 | Rv3671c_179-397 S343A | |
|---|---|---|---|
| Data collection | |||
| Space group | P3121 | C2 | P1 |
| Monomers/a.u. | 1 | 2 | 2 |
| Cell dimensions | |||
| a, b, c (Å) | 64.7, 64.7, 98.7 | 119.1, 43.7, 71.5 | 42.6, 44.2, 53.4 |
| α, β, γ (°) | 90, 90, 120 | 90, 104.8, 90 | 101.7, 97.6, 105.1 |
| Resolution (Å) | 50.0-1.3 (1.35-1.3)a | 50.00-1.75 (1.81-1.75) | 50-2.1 (2.14-2.10) |
| Rmerge (%) | 6.7 (62.0) | 5.6 (31.5) | 6.4 (21.5) |
| I/σI | 24.7 (3.2) | 44.6 (3.4) | 22.6 (3.8) |
| Completeness | 99.5 (100) | 96.5 (69.9) | 95.0 (84.3) |
| Redundancy | 10.1 (6.7) | 6.9 (4.1) | 2.1 (1.5) |
| Refinement | |||
| Resolution (Å) | 30.0-1.3 (1.33-30) | 40.00-1.75 (1.80-1.75) | 40.0-2.1 (2.16-2.10) |
| No. reflections | 56042 | 32887 | 18853 |
| Rwork, % | 16.4 (23.8) | 18.8 (25.5) | 22.7 (26.5) |
| Rfree, % | 19.9 (26.5) | 23.9 (28.9) | 27.6 (30.5) |
| No. atoms/a.u. | 1999 | 3280 | 2984 |
| Average B-factors | |||
| Protein | 16.5b | 16c | 29.8c |
| Water | 36.2b | 41c | 44.5c |
| r.m.s. deviations | |||
| Bond length (Å) | 0.01 | 0.009 | 0.006 |
| Bond angle (°) | 1.454 | 1.184 | 0.926 |
| Ramachandran plotd: | |||
| % residues in the regions: | |||
| Most favorable | 89.9 | 90.8 | 88.7 |
| Additional allowed | 10.1 | 9.2 | 11.0 |
| Generously allowed | 0 | 0 | 0.3 |
| Disallowed | 0 | 0 | 0 |
a
The values for the highest-resolution shell are given in parentheses.
b
Anisotropic B-factor refinement
c
The B-factor values are exaggerated by TLS refinement.
d
PROCHECK output.