Table 1.
Data Collection and Refinement Statistics
| Proteins | WTox/NADP+ | WTred/NADP+ | D632A/NADP+ | D632F/NADP+ | D632A/2′-AMP |
|---|---|---|---|---|---|
| PDB Code | 5URD | 5URE | 5URH | 5URG | 5URI |
| Data Collection | NSLS(X26C)a | NSLS(X26C) | APS(LS-21)b | R-AXIS IV++(in house) | APS(LS-21) |
| Resolution (Å) | 50–1.9 (1.93–1.90) | 50–2.3(2.34–2.30) | 50–2.5(2.54–2.50) | 50–2.3(2.38–2.30) | 50–2.7(2.75–2.70) |
| No. of Measured Reflections | 1096331 | 253880 | 428795 | 458490 | 263957 |
| No. of Unique Refs. | 107662 | 61912 | 50250 | 61571 | 39088 |
| Completeness (%) | 100(99.9)c | 97.2(71.2) | 100(99.6) | 96.7(99.8) | 99.9(100) |
| Redundancy | 10.2(9.8) | 4.2(2.3) | 8.5(5.4) | 7.5(6.6) | 6.8(6.8) |
| I/σI | 47(3.8) | 21(2.0) | 25(2.5) | 34(3.9) | 19(3.5) |
| Space Group | P212121 | P212121 | P212121 | P212121 | P212121 |
| Unit Cell Dimensions (Å) | |||||
| a | 101.18 | 102.10 | 101.68 | 101.35 | 101.28 |
| b | 114.93 | 114.98 | 116.21 | 117.40 | 115.81 |
| c | 117.61 | 118.13 | 118.90 | 118.99 | 117.99 |
| R_symm | 0.083 | 0.096 | 0.086(0.583) | 0.049(0.484) | 0.099(0.554) |
| Refinementd | |||||
| Rcrystal | 0.205 | 0.199 | 0.204 | 0.212 | 0.203 |
| Rfree | 0.239 | 0.249 | 0.251 | 0.264 | 0.264 |
| No. of protein atoms | 9674 | 9725 | 9682 | 9736 | 9649 |
| No. of ligand atoms | 243 | 274 | 258 | 264 | |
| No. of water atoms | 723 | 483 | 336 | 426 | 229 |
| B-factor Analysis (Å2) | |||||
| MolA(FMN/FAD/all)e | 35.1/36.2/35.9 | 36.6/38.1/37.7 | 42.6/40.1/40.8 | 49.5/43.7/45.3 | 36.0/35.5/35.7 |
| MolB(FMN/FAD/all)e | 77.6/36.9/48.2 | 75.6/41.3/51.0 | 81.6/43.4/54.2 | 66.8/44.7/50.6 | 87.3/38.1/50.7 |
| Protein/Ligand/Water | 42.0/37.9/43.7 | 44.3/43.7/40.9 | 47.5/46.1/38.2 | 48.0/50.4/44.1 | 43.5/42.5/30.0 |
| Ramachandran Analysis | |||||
| Most Favored | 97.0% | 96.3% | 95.3% | 95.8% | 93.2% |
| Generously Allowed | 2.7% | 3.4% | 4.4% | 3.9% | 6.4% |
| Outliers | 0.3% | 0.3% | 0.3% | 0.3% | 0.4% |
a
NLSL: National Synchrotron Light Source, Brookhaven National Laboratory
b
Advanced Photon Source, Argonne National Laboratory
c
Values in parentheses are those for the highest resolution shell.
d
Refinement with bond length RMSD≤;0.007 Å and bond angle RMSD<1.31
e
MolA(FMN/FAD/all): Average B-factors for Molecule A in the asymmetric unit, values for the FMN domain/FAD domain/All atoms./MolB(FMN/FAD/all): Same as above, but for Molecule B in the asymmetric unit.