Table 1.
Crystallographic Data Collection and Refinement
| Dbf2NTR–Mob1 | Cbk1NTR–Mob2 | Cbk1–Mob2– pepSsd1 |
|
|---|---|---|---|
| Data Collection | |||
| wavelength (Å) | 0.978560 | 0.978720 | 1.0000 |
| space group | P6122 | P41212 | C121 |
| cell dimensions | |||
| a, b, c (Å) | 108.28, 108.28, 134.76 | 126.23, 126.27, 49.34 | 138.43, 79.99, 117.59 |
| α, β, γ (°) | 90.0, 90.0, 120.0 | 90.0, 90.0, 90.0 | 90.0, 117.6, 90.0 |
| resolution (Å) | 46.9–3.5 (3.59–3.50) | 39.9–2.8 (2.87–2.80) | 44.60–3.15 (3.23–3.15) |
| CC1/2 | 99.0 (79.1) | 100.0 (67.0) | 99.6 (80.4) |
| Rmerge | 54.1 (259.2) | 10.0 (152.4) | 16.8 (130.4) |
| mean I/σI | 9.34 (1.49) | 21.79 (2.21) | 9.37 (2.05) |
| completeness (%) | 99.9 (100) | 99.8 (100) | 99.7 (99.7) |
| redundancy | 24.60 (25.83) | 14.16 (14.74) | 7.73 (7.82) |
| no. of reflections | 6385 (447) | 10323 (750) | 19888 (1455) |
| Refinement | |||
| Rwork, Rfree | 0.2292, 0.2631 | 0.2490, 0.2838 | 0.2310, 0.2983 |
| no. of atoms | |||
| protein | 2024 | 2196 | 4715 |
| ligand/ion | 17 | 1 | 31 |
| B-factor | |||
| protein | 88.3 | 92.7 | 98.8 |
| ligand | 139.1 | 114.7 | 92.6 |
| Ramachandran plot (%) | |||
| favored | 93.5 | 93 | 76 |
| allowed | 5 | 4 | 23 |
| outliers | 1.6 | 3 | 1 |
| rotamer outliers | 1.85 | 15 | 21.5 |
| RMSD | |||
| bond lengths (Å) | 0.010 | 0.004 | 0.011 |
| bond angles (°) | 0.75 | 0.70 | 1.35 |