Table 3.
X-ray Data Collection and Refinement Statistics
| ligand |
|||
|---|---|---|---|
| water | 2 | 3 | |
| Data Statistics | |||
| space group | I222 | I222 | I222 |
| unit cell parameters | a = 76 Å, b = 99 Å, c = 125 Å; α,β,γ = 90° | a = 76 Å, b = 99 Å, c = 126 Å; α, β, γ = 90° | a = 78 Å, b = 100 Å, c = 131 Å; α, β, γ = 90° |
| resolution range | 65.3–2.60 (2.67–2.60)a | 49.8–2.72 (2.79–2.72) | 65.7–2.90 (2.98–2.90) |
| total reflections | 115923 | 114890 | 50075 |
| unique reflections | 16260 | 12236 | 11329 |
| redundancy | 7.1 (4.5) | 9.4 (5.4) | 4.4 (4.5) |
| completeness | 98.4 (97.5) | 99.9 (98.9) | 97.2 (99.0) |
| average I/σI | 10.3 (2.3) | 18.9 (3.5) | 10.9 (2.5) |
| R merge | 0.082 (0.516) | 0.072 (0.505) | 0.068 (0.548) |
| Refinement Statistics | |||
| R/R free b | 22.0/29.8 | 20.7/26.9 | 19.5/26.9 |
| rmsd | |||
| bond lengths (Å) |
0.011 | 0.009 | 0.011 |
| bond angles (deg) |
2.0 | 1.89 | 1.98 |
a
Values in brackets are for the highest resolution shell.
b
Rfree was calculated from a subset of 5% of the data that were excluded during refinement.