Table 4. Refinement statistics.
Values in parentheses are for the highest resolution shell.
| Resolution range () | 40.572.053 (2.0762.053) |
| Reflections used (working/free) | 85300/4499 (2661/139) |
| Data completeness (%) | 99.6 (93.0) |
| R factor†/R free (%) | 18.7/22.9 (26.7/31.8) |
| Total No. of non-H atoms in asymmetric unit | 10414 |
| No. of protein atoms | 10312 |
| No. of heteroatoms | |
| P131 | 120 |
| IMP | 92 |
| Glycerol | 24 |
| PEG | 14 |
| No. of water molecules | 339 |
| R.m.s.d. from ideal geometry | |
| Bond lengths () | 0.004 |
| Bond angles () | 0.864 |
| Average B factors (2) | |
| Overall | 36.1 |
| Protein atoms | |
| All | 36.0 |
| Main chain | 32.4 |
| Side chain | 38.4 |
| Water molecules | 40.4 |
| Ligand atoms | |
| P131 | 39.4 |
| IMP | 26.1 |
| Solvent/cryoprotectant molecules | |
| Glycerol | 62.9 |
| PEG | 65.4 |
| Ramachandran statistics (%) | |
| Most favored | 97.3 |
| Outliers | 0.0 |
| MolProbity scores | |
| Rotamer outliers | 0.9 |
| Clashscore | 2.59 |
| Overall score | 1.15 |
| PDB code | 4rv8 |
†
R = 
, where F
obs and F
calc are observed and calculated structure factors, respectively.