Table 1. Data Collection and Refinement Statistics for AfSQS Crystalsa.
| AfSQS | AfSQS + FSPP | |
|---|---|---|
| data collection | ||
| space group | F 2 3 | F 2 3 |
| unit-cell | ||
| a, b, c [Å] | 206.46, 206.46, 206.46 | 208.34, 208.34, 208.34 |
| α/β/γ (°) | 90/90/90 | 90/90/90 |
| resolution (Å) | 25.00–2.50 (2.59–2.50) | 25.00–2.36 (2.44–2.36) |
| unique reflections | 25,222 (2508) | 30,779 (3031) |
| redundancy | 6.9 (6.9) | 7.5 (7.5) |
| completeness (%) | 100 (100) | 100 (100) |
| average I/σ(I) | 31.1 (2.07) | 38.5 (2.9) |
| CC 1/2 | 0.922 (0.626) | 0.946 (0.765) |
| refinement | ||
| Rwork (95% data) | 0.203 (0.307) | 0.193 (0.257) |
| Rfree (5% data) | 0.223 (0.325) | 0.223 (0.295) |
| rmsd bonds (Å) | 0.004 | 0.008 |
| rmsd angles (°) | 0.66 | 0.98 |
| dihedral angles | ||
| most favored (%) | 98.56 | 99.14 |
| allowed (%) | 1.44 | 0.86 |
| disallowed (%) | 0.00 | 0.00 |
| no. of non-H atoms/average B [Å2] | ||
| protein | 2864/63.76 | 2871/54.86 |
| water | 76/56.41 | 104/56.15 |
| ligand | 14/85.99 | 52/79.86 |
| PDB ID code | 7WGI | 7WGH |
a
Values in parentheses are for the outer-most resolution shells.