Table 1.
Data and refinement statistics for or taTrxR structure
| Dataset | Native |
|---|---|
| Wavelength (Å) | 1.2710 |
| Beamline | ALS 5.0.2 |
| Space Group | I23 |
| a=b=c (Å) | 165.95 |
| Resolution (Å) | 50. - 2.35 |
| Rsym (%) | 6.9 (52.1)a |
| No. of Observations | 434,549 |
| Unique Observation | 31,586 |
| I/σI | 32.9 (7.6) |
| Completeness (%) | 99.9 (100.0) |
| Refinement Statistics | |
| Resolution Limits (Å) | 50. - 2.35 |
| # Unique Reflections | 31,128 |
| # Reflections - Test Set | 1,809 |
| Rwork (%)b | 22.5 |
| Rfree (%)c | 26.0 |
| Wilson B factor (Å) | 68.3 |
| B factor Chain A (Å) | 55.4 |
| B factor Chain B (Å) | 62.1 |
| B factor FAD 1 (Å) | 49.2 |
| B factor FAD 2 (Å) | 59.4 |
| B factor Waters (Å) | 68.0 |
| Solvent Content (%) | 56.4 |
| # protein atoms | 2272 (2285)d |
| # water atoms | 111 |
| # non-protein atoms (FAD) | 106 |
| Bond length deviation (Å) | 0.0073 |
| Bond angle deviation (°) | 1.2 |
| Ramachandran Plot | |
| Residues in most favored regions (%) | 93.6 |
| Res in allowed region (%) | 6.2 |
| Res in disallowed region (%) | 0.2 |
a
Statistics for highest resolution shell (2.35 Å to 2.43 Å) are in parentheses
b
Rwork = Σ∥Fobs| - |Fcalc∥ / Σ|Fobs|
c
Rfree calculated using 5% of the total reflections, which were not used in refinement
d
Number of atoms in chain A and chain B