Table 1.
Data Collection and Refinement Statistics
| VLR4-BclA-Thr185Asn 3TWI |
BclA-Pro159Ser 3TYJ |
|
|---|---|---|
| Data Collection | ||
| Wavelength (Å) | 1.033 | 1.000 |
| Resolution (Å) | 50-2.55 (2.64-2.55) | 40-2.15 (2.19-2.15) |
| Space group | I222 | P6322 |
| Cell dimensions | ||
| a, b, c (Å) | 74.8 146.5 209.5 | 68.2 68.2 163.7 |
| α, β, γ (°) | 90 90 90 | 90 90 120 |
| No. observations | 116,551 | 144,923 |
| Unique reflections | 37,042 | 12,588 |
| Redundancy | 3.1 (2.9) | 11.5 (7.8) |
| Completeness (%) | 97.3 (99.1) | 96.9 (97.9) |
| Rsym(%)b | 0.122 (0.581) | 0.168 (0.647) |
| I/σ | 9.5 (2.0) | 11.7 (3.2) |
| Refinement statistics | ||
| Resolution | 41.9-2.55 (2.61-2.55) | 34-2.15 (2.21-2.15) |
| No. reflections (working) | 33,162 (2,559) | 11,338 (840) |
| No. reflections (test) | 1,869 (131) | 619 (40) |
| Rcryst(%)c | 0.19 (0.29) | 0.21 (0.25) |
| Rfree(%)d | 0.23 (0.33) | 0.23 (0.25) |
| No. mols./ asu | 3 | 1 |
| No. protein atoms | 6,731 | 1,072 |
| No. protein chains | 6 | 1 |
| Overall B values (Å2) | ||
| BclA | 32.6 | 15.0 |
| VLR4 (Chains D, E, F) | 38.6, 52.2, 98.0 | |
| Waters | 39.1 | 32.8 |
| Wilson B-value (Å2) | 32.0 | 16.6 |
| Ramachandran plot (%)e | ||
| Favored | 96.4 | 100.0 |
| Allowed | 3.6 | 0.0 |
| Disallowed | 0.0 | 0.0 |
| rmsd | ||
| Bond length (Å) | 0.011 | 0.009 |
| Angle (°) | 1.21 | 1.22 |
a
Values in parentheses are for the outer shell
b
Rsym=∑hkl ∣I-<I>∣/∑hkl∣I∣
c
Rcryst=∑hkl ∣Fobs-Fcalc∣/∑hkl Fobs
d
Rfree is the same as Rcryst except for 5% of the data excluded from refinement
e
Ramachandran statistics were calculated with MolProbity.