Table 1 X-ray data collection and refinement statistics
From: Design of an equilibrative nucleoside transporter subtype 1 inhibitor for pain relief
| Â | JH-ENT-01b PDB ID: 8TZI |
|---|---|
Data collection | Â |
 Wavelength (Å) | 0.9792 |
 Resolution range (Å) | 62.71–2.70 (2.83–2.70)a |
 Space group | P 32 2 1 |
 Unit cell (Å) | 72.4 72.4 173.92 |
 Unit cell (°) | 90 90 120 |
 Total reflections | 104280 (12711) |
 Unique reflections | 15151 (1945) |
 Multiplicity | 6.9 (6.5) |
 Completeness | 99.8 (99.8) |
 Mean I/sigma I | 3.9 (1.1) |
 R-pim | 0.157 (1.047) |
 CC1/2 | 0.970 (0.328) |
Refinement | Â |
 Reflections used in refinement | 14325 |
 Reflections used for R-free | 749 |
 R-work | 0.229 |
 R-free | 0.256 |
 RMS (bonds, Å) | 0.005 |
 RMS (angles, °) | 0.799 |
 Ramachandran favored (%) | 98.94 |
 Ramachandran allowed (%) | 1.06 |
 Ramachandran outliers (%) | 0 |
 Clashscore | 3.38 |
