TABLE 1.
Crystallographic data and refinement statistics
r.m.s.d., root mean square deviation.
| Compound | 1 | 2 | 3 | 4 |
|---|---|---|---|---|
| Data collection | ||||
| Space group | C2 | C2 | C2 | C2 |
| Unit cell | a = 246.50, b = 123.11, c = 146.44, β = 94.24 | a = 246.85, b = 123.38, c = 145.10, β = 94.41 | a = 246.99, b = 123.18, c = 146.16, β = 94.20 | a = 246.96, b = 122.85, c = 146.07, β = 94.16 |
| Resolution (Å) | 50-2.80 (2.90-2.80) | 50-2.7 (2.80-2.70) | 50-2.40 (2.50-2.40) | 50-2.70 (2.90-2.80) |
| Completeness (%) | 99.4 (97.2) | 92.4 (91.6) | 96.5 (93.8) | 99.9 (99.9) |
| Rsyma | 0.089 (0.386) | 0.132 (0.473) | 0.06 (0.417) | 0.079 (0.357) |
| χ2 | 1.58 (1.00) | 0.99 (0.99) | 0.97 (1.47) | 1.06 (0.68) |
| Redundancy | 3.4 (3.0) | 3.4 (3.2) | 3.6 (3.6) | 3.5 (3.3) |
| I/σ(I) | 10.3 | 4.9 (1.7) | 8.9 (1.9) | 15.7 (2.8) |
| Refinement | ||||
| Rworkb | 0.171 | 0.206 | 0.202 | 0.176 |
| Rfreeb | 0.204 | 0.234 | 0.223 | 0.205 |
| Amino acid Residues (no.) | 2070 | 2062 | 2067 | 2116 |
| Waters (no.) | 965 | 858 | 1042 | 878 |
| r.m.s.d. bond length (Å) | 0.01 | 0.01 | 0.01 | 0.01 |
| r.m.s.d. angles (°) | 1.17 | 1.18 | 1.17 | 1.18 |
| Ramachandran | ||||
| % Favored | 91.1 | 90.8 | 91.7 | 90.8 |
| % Allowed | 8.7 | 9.0 | 8.0 | 8.9 |
| % Outliers | 0.2 | 0.3 | 0.3 | 0.3 |
a Rsym = Σhkl(|Ihkl − 〈Ihkl〉|)/ΣhklIhkl〈Ihkl〉, where Ihkl is the intensity of reflection hkl, and 〈Ihkl〉 is the average intensity of multiple observations.
b Rwork = Σ|Fo − Fc|/ΣFo, where Fo and Fc are the observed and calculated structure factor amplitudes, respectively. Rfree is the R-factor for a randomly selected 5% of reflections that were not used in the refinement.