Table 2 Data collection and refinement statistics.
Ligand | Hesperadin | GSK650394 |
|---|---|---|
PDB ID | 6CCF | 6CD6 |
Data collection | ||
X-ray source | APS 24-ID-E | APS 24-ID-E |
Wavelength (Å) | 0.97918 | 0.97918 |
Space group | P21 | P21 |
Cell dimensions a, b, c (Å); β (°) | 49.2, 83.2, 80.1; 97.3 | 44.4, 96.0, 141.3; 90.03 |
Molecules/asymmetric unit | 2 | 4 |
Resolution (Å)* | 19.87-2.10 (2.16-2.10) | 19.94-2.20 (2.26-2.20) |
No. of unique reflections* | 37,282 (3,072) | 59,443 (4,575) |
Rmerge (%)* | 11.1 (98.7) | 8.30 (127.8) |
Mean I/σ(I)* | 9.8 (1.7) | 12.1 (1.5) |
Mean CC(1/2)* | 0.999 (0.893) | 1.000 (0.500) |
Completeness (%)* | 99.5 (99.8) | 98.8 (98.3) |
Redundancy* | 5.2 (4.7) | 7.1 (7.4) |
Refinement | ||
Resolution (Å) | 19.87-2.10 (2.16-2.10) | 19.94-2.20 (2.26-2.20) |
Rcryst/Rfree (%) | 21.1/24.5 | 23.4/28.5 |
No. of atoms (protein/solvent/ligand) | 4295/272/81 | 8323/110/116 |
Mean B-factors (protein/solvent/ligand) (Å2) | 35/38/39 | 62/49/45 |
R.m.s.d. bond lengths (Å), angles (°) | 0.008, 1.28 | 0.009, 1.25 |
Ramachandran statistics (%) | ||
Favored/Allowed/Outliers | 97.3/2.7/0 | 96/3.9/0.1 |
