Table 1. X-ray data collection and structure refinement statistics for the TVB146 -amylase.
Values in parentheses are for the highest resolution shell.
| Space group | I4122 |
| Unit-cell parameters (, ) | a = b = 108.18, c = 181.49, , , = 90 |
| Data processing | |
| Resolution range () | 34.211.90 (2.001.90) |
| R merge | 0.120 (0.518) |
| I/(I) | 17.6 (5.4) |
| Completeness (%) | 100 (100) |
| Multiplicity | 14.7 (14.8) |
| Model refinement | |
| No. of reflections used | 40518 |
| R cryst/R free | 0.17/0.21 |
| No. of protein atoms | 3855 |
| No. of ligand atoms | 3 Ca2+, 3 Na+, 2 Cl, 10 glycine |
| No. of water atoms | 408 |
| R.m.s.d., bonds () | 0.017 |
| R.m.s.d., angles () | 1.38 |
| Mean B values (2) | |
| Protein atoms | |
| Main chain | 17 |
| Side chain | 17 |
| Ligand atoms | 32 |
| Overall | 32 |
| Ca2+ | 14 |
| Na+ | 24 |
| Cl | 8 |
| Glycine | 47 |
| Waters | 27 |
| Ramachandran plot† (%) | |
| Favoured | 97.3 |
| Allowed | 2.7 |
| PDB code | 4uzu |
†
Calculated using the validation options in Coot.