Table 1 Refinement statistics for the X-ray structure 8Q34
From: Mapping protein binding sites by photoreactive fragment pharmacophores
PDB ID | 8Q34* |
|---|---|
Data collection | |
Space group | P1 |
Cell dimensions | |
a, b, c (Å) | 37.24 44.09 78.48 |
α, β, γ (°) | 90.03 90.00 90.03 |
Resolution (Å) | 78.48–1.48 (1.51–1.48) |
Rmerge | 0.14 (1.31) |
I / σI | 5.7 (0.8) |
Completeness (%) | 90.9 (51.3) |
Redundancy | 3.4 (3.0) |
Refinement | |
Resolution (Å) | 1.48 |
No. reflections | 259312 |
Rwork/Rfree | 0.184/0.216 |
No. atoms | 9429 |
Protein | 8457 |
Ligand | 168 |
Water | 804 |
B-factors | |
Protein | 16 |
Ligand | 14 |
Water | 26.41 |
R.m.s. deviations | |
Bond lengths (Å) | 0.0068 |
Bond angles (°) | 2.905 |
