Table 1.
Summary of Crystallographic Information
| Structure | HsMCD | RpMCD | AvMCD | CmMCD |
|---|---|---|---|---|
| Space group | C2221 | P21212 | I4122 | C2 |
| Unit cell parameters (a, b, c, α, β, γ) | 95.6, 175.3, 151.8, 90, 90, 90 | 141.5, 159.8, 108.6, 90, 90, 90 | 100.4, 100.4, 242.7, 90, 90, 90 | 191.0, 69.4, 74.4, 90, 103.8, 90 |
| Resolution range for refinement (Å)a | 30–2.8 (2.9–2.8) | 30–2.7 (2.8–2.7) | 30–3.1 (3.2–3.1) | 30–2.3 (2.4–2.3) |
| Number of observations | 495,940 | 627,249 | 110,903 | 163,015 |
| Rmerge (%) | 12.5 (106.4) | 6.0 (61.2) | 10.5 (55.1) | 6.3 (44.1) |
| Redundancy | 5.0 (5.0) | 4.7 (4.4) | 5.2 (4.8) | 3.7 (3.5) |
| I/σI | 8.4 (1.6) | 25.2 (2.4) | 15.9 (2.6) | 23.0 (2.7) |
| Number of reflections | 31,694 | 123,627 | 19,052 | 37,613 |
| Completeness (%) | 100 (100) | 95 (85) | 89 (70) | 89 (72) |
| R factor (%) | 21.2 (25.6) | 22.5 (34.0) | 22.0 (26.1) | 23.9 (28.6) |
| Free R factor (%) | 25.5 (29.5) | 27.9 (38.3) | 29.1 (34.1) | 28.6 (33.3) |
| rms deviation in bond lengths (Å) | 0.010 | 0.007 | 0.009 | 0.007 |
| rms deviation in bond angles (°) | 1.1 | 1.3 | 1.4 | 1.2 |
a
The numbers in parentheses are for the highest resolution shell.