Table 1.
Data collection and refinement statistics.
| PDB code/in complex with | 7NFV/native | 7OFS/YRL | 7OFU/HE9 | 7OFT/HBA |
|---|---|---|---|---|
| Resolution range (Å) | 48.89–1.42 (1.47–1.42) | 44.78–1.90 (1.97–1.90) | 48.87–1.72 (1.78–1.72) | 40.81–1.95 (2.02–1.95) |
| Space group | P 32 2 1 | P 32 2 1 | P 32 2 1 | P 32 2 1 |
|
Unit cell a, b, c (Å) α,β,γ (°) |
82.33, 82.33, 134.32 90, 90, 120 |
82.40, 82.40, 134.33 90, 90, 120 |
82.39, 82.39, 134.14 90, 90, 120 |
81.61, 81.61, 134.37 90, 90, 120 |
| Total number of reflections | 5,275,155 (383,126) | 465,619 (43,757) | 624,464 (631,78) | 416,072 (398,83) |
| Unique number of reflections | 99,791 (9853) | 42,250 (4154) | 565,58 (5573) | 38,419 (3775) |
| Multiplicity | 52.9 (38.9) | 11.0 (10.5) | 11.0 (11.3) | 10.8 (10.6) |
| Completeness (%) | 99.94 (99.53) | 99.92 (99.90) | 99.95 (99.82) | 99.95 (99.87) |
| Mean I/sigma(I) | 29.17 (0.68) | 15.25 (0.86) | 19.44 (0.87) | 20.61 (1.31) |
| R-merge | 0.07248 (6.281) | 0.08749 (2.58) | 0.07159 (2.692) | 0.08102 (1.916) |
| CC1/2 | 1 (0.418) | 0.999 (0.505) | 0.999 (0.453) | 0.999 (0.667) |
| Refinement | ||||
| Reflections used | 99,737 (9810) | 42,226 (4150) | 56,587 (5565) | 38,403 (3766) |
| Reflections used for R-free | 5022 (474) | 2036 (187) | 2834 (259) | 1931 (187) |
| R-work | 0.154 (0.330) | 0.185 (0.344) | 0.175 (0.341) | 0.181 (0.289) |
| R-free | 0.171 (0.350) | 0.214 (0.368) | 0.202 (0.386) | 0.213 (0.356) |
| Protein atoms | 2674 | 2548 | 2599 | 2545 |
| Ligand atoms | 0 | 26 | 46 | 20 |
| Solvent atoms | 550 | 205 | 328 | 270 |
| RMS (bonds) Å | 0.020 | 0.009 | 0.016 | 0.008 |
| RMS (angles)° | 2.30 | 1.23 | 1.933 | 1.23 |
| Ramachandran favored (%) | 96.49 | 97.44 | 96.45 | 97.12 |
| Ramachandran allowed (%) | 3.51 | 2.24 | 3.19 | 2.88 |
| Ramachandran outliers (%) | 0.00 | 0.32 | 0.35 | 0.00 |