TABLE 1.
Data collection and refinement statistics
| Complex A | Complex B | |
|---|---|---|
| Data collection | ||
| Space group | C2 | P21 |
| Cell dimensions | ||
| a, b, c (Å) | 183.1, 79.6, 139.5 | 71.0, 137.26, 79.25 |
| α, β, γ (°) | 90, 98.1, 90 | 90, 111.7, 90 |
| Wavelength (Å) | 0.979 | 0.979 |
| Resolution (Å) | 30–2.50 (2.54–2.50) | 30–2.6 |
| No. of measured | 246,245 | 426,030 |
| No. of unique | 65,548 | 105,074 |
| Data coverage (%)a | 95.2 (77.4) | 99.1 (98.9) |
| Rmerge(%)a,b | 0.07 (0.572) | 0.075 (0.311) |
| I/σa | 18.7 (1.5) | 12.4 (4.1) |
| Refinement statistics | ||
| Resolution range | 30.0–2.5 | 33.0–2.6 |
| Reflections | 65,509 | 36,889 |
| Rcryst(%)c | 18.3 | 20.46 |
| Rfree(%)d | 22.3 | 22.95 |
| Non-hydrogen atoms | 8020 | 5496 |
| Protein | 6025 | 4581 |
| Water | 302 | 58 |
| Average B-factors(Å2) | 91.2 | 38.6 |
| Protein | 91.9 | 38.6 |
| Metal | 98.7 | 105.1 |
| Water | 74.1 | 36.6 |
| Root mean square deviations | ||
| Bonds (Å) | 0.008 | 0.013 |
| Angles (Å) | 1.09 | 1.68 |
| Ramachandran plot quality | ||
| Most favored (%) | 96.8 | 97 |
| Additional allowed (%) | 2.7 | 2.3 |
| Generously allowed(%) | 0.41 | 0.7 |
| Disallowed (%) | 0 | 0 |
aValues for the outmost shells are given in parentheses.
b Rmerge = Σ|I − 〈I〉|/Σ I, where I is the integrated intensity of a given reflection.
cRcryst = Σ ‖Fo| − |Fc‖ Σ |Fo|.
dFor Rfree calculations, 5% of data was excluded from refinement.