Table 3 Data collection, phasing, and refinement statistics for the 2H66, 2I81, 2H01, and 3TB2
Structure | Pv Trx-Px1_ox | Pv Trx-Px1_red | Py Trx-Px1_ox | Py Prx6-SO2H |
|---|---|---|---|---|
PDB Code | 2H66 | 2I81 | 2H01 | 3TB2 |
Space Group | P21 | C2221 | P422 | C2221 |
Cell Dimensions | Â | Â | Â | Â |
a (Ã…) | 70.55 | 91.35 | 105.08 | 90.39 |
b (Ã…) | 149.59 | 212.57 | 105.08 | 156.84 |
c (Ã…) | 131.91 | 115.26 | 41.83 | 178.07 |
α (°) | 90 | 90 | 90 | 90 |
β (°) | 104.88 | 90 | 90 | 90 |
γ (°) | 90 | 90 | 90 | 90 |
Wavelength | 1.00 | 1.00 | 1.54178 | 0.97939 |
Resolution (Ã…) | 50.00-2.48 (2.53-2.48) | 48.28-2.45 (2.55-2.45) | 50.00-2.30 (2.38-2.30) | 20.00-2.30 (2.38-2.30) |
Unique reflections | 86441 | 41514 | 10337 | 53397 |
Rmerge | 0.115 (0.488) | 0.072 (0.460) | 0.153 (0.471) | 0.059 (0.397) |
I/σI | 20.18 (1.3) | 15.51 (3.56) | 26.55 (4.29) | 24.04 (3.31) |
Completeness (%) | 99.2 (99.8) | 99.9 (100.0) | 94.6 (99.3) | 99.7 (100.0) |
Redundancy | 3.4 (3.3) | 6.4 (6.4) | 13.9 (12.8) | 4.3 (4.3) |
Refinement | Â | Â | Â | Â |
Resolution (Ã…) | 2.5 | 2.45 | 2.3 | 2.3 |
Number of Reflections | 82137 | 39472 | 10337 | 53397 |
Test Set Reflection numbers | 4302 | 2107 | 542 | 2858 |
Rwork/Rfree | 0.194/0.232 | 0.217/0.265 | 0.208/0.232 | 0.186/0.207 |
Number of Atoms (protein/ligand/water) | 13294/0/154 | 7190/0/80 | 1368/0/54 | 7055/89/364 |
Mean Bfactor | 45.74 | 38.6 | 37.8 | 40.0 |
Ramachandran Favored (%) | 95.37 | 95.21 | 91.86 | 98.01 |
Ramachandran Disallowed (%) | 0.48 | 0.33 | 0.58 | 0.00 |
RMS deviations | Â | Â | Â | Â |
Bond length (Ã…) | 0.0161 | 0.0083 | 0.0090 | 0.0086 |
Bond angle (°) | 1.6765 | 1.2250 | 1.2343 | 1.1004 |