Table 4. Structure solution and refinement.
| Structure | L702H/H875Y/F877L/T878A | L702H/H875Y/F877L | H875Y/F877L/T878A | F877L/T878A | L702H/H875Y |
|---|---|---|---|---|---|
| PDB code | 8fgy | 8fgz | 8fh0 | 8fh1 | 8fh2 |
| Resolution range (Å) | 49.11–2.20 (2.28–2.20) | 49.01–1.61 (1.65–1.61) | 48.99–1.59 (1.63–1.59) | 49.03–1.69 (1.74–1.69) | 48.79–1.59 (1.63–1.59) |
| Completeness (%) | 99.6 | 99.7 | 99.8 | 99.5 | 99.9 |
| σ Cutoff | F > 1.35σ(F) | F > 1.35σ(F) | F > 1.35σ(F) | F > 1.35σ(F) | F > 1.35σ(F) |
| No. of reflections, working set | 14408 (1291) | 36412 (2372) | 37154 (2426) | 30878 (1965) | 37056 (2447) |
| No. of reflections, test set | 1426 (142) | 2000 (138) | 2000 (138) | 1998 (136) | 1999 (139) |
| Final R cryst | 0.195 (0.2175) | 0.197 (0.3304) | 0.196 (0.3078) | 0.199 (0.3507) | 0.194 (0.2599) |
| Final R free | 0.246 (0.2955) | 0.220 (0.3581) | 0.208 (0.2931) | 0.229 (0.3420) | 0.221 (0.3088) |
| Coordinate error (Å) | 0.23 | 0.19 | 0.18 | 0.20 | 0.18 |
| No. of non-H atoms | |||||
| Total | 2084 | 2137 | 2137 | 2088 | 2176 |
| Protein | 1967 | 1999 | 1973 | 1971 | 2023 |
| Ligand | 51 | 51 | 51 | 51 | 51 |
| Ion | 0 | 10 | 5 | 5 | 5 |
| Water | 66 | 77 | 108 | 61 | 97 |
| R.m.s. deviations | |||||
| Bond lengths (Å) | 0.008 | 0.007 | 0.006 | 0.009 | 0.007 |
| Angles (°) | 0.9 | 0.9 | 0.9 | 1.1 | 1.1 |
| Average B factors (Å2) | |||||
| Overall | 26 | 36 | 34 | 41 | 33 |
| Protein | 26 | 36 | 33 | 41 | 33 |
| Ligand | 21 | 33 | 28 | 36 | 29 |
| Ion | — | 67 | 49 | 62 | 55 |
| Water | 32 | 43 | 43 | 45 | 41 |
| Ramachandran plot | |||||
| Favored (%) | 97.9 | 97.5 | 98.3 | 98.3 | 97.9 |
| Allowed (%) | 2.1 | 2.1 | 1.7 | 1.3 | 2.1 |
| Outliers (%) | 0.0 | 0.0 | 0.0 | 0.4 | 0.0 |