Table 2 Crystallographic data.
Protein | VRK1A | VRK1 | VRK1 | VRK2 |
|---|---|---|---|---|
Ligand | ASC24 | BI-D1870 | GW297361X | BI-D1870 |
Data collection | ||||
X-ray source | DLS I02 | DLS I03 | DLS I02 | LNLS W01B-MX2 |
Wavelength (Å) | 0.9790 | 0.9763 | 0.9795 | 1.4587 |
Space group | P212121 | P212121 | P212121 | P212121 |
Cell dimensions (Å) | ||||
a, b, c (Å) | 93.0, 97.2, 191.2 | 92.2, 95.2, 191.8 | 92.1, 96.0, 192.6 | 54.5, 72.7, 83.0 |
Resolution (Å)* | 46.3–2.4 | 29.7–2.0 | 29.6–2.4 | 28.4–2.0 |
No. of unique reflections overall * | 67,821 (4,864) | 111,044 (5,602) | 67,658 (4,493) | 22,504 (1,633) |
Rmerge (%)* | 0.11 (0.5) | 0.05 (0.7) | 0.08 (0.7) | 0.06 (0.7) |
Mean I/σI * | 7.8 (3.4) | 14.3 (2.0) | 14.2 (2.3) | 13.8 (2.8) |
Completeness (%)* | 98.9 (98.6) | 97.1 (99.5) | 99.9 (80.7) | 98.4 (97.9) |
Redundancy* | 3.5 (3.4) | 6.2 (3.7) | 6.5 (6.6) | 5.3 (5.5) |
Refinement | ||||
Resolution (Å) | 46.3–2.4 | 29.7–2.0 | 14.2–2.4 | 28.4–2.0 |
Rcryst/Rfree (%) | 21.2/24.9 | 17.3/20.4 | 17.7/21.4 | 18.2/22.1 |
No. protein atoms | 9, 754 | 9, 597 | 9, 154 | 2, 391 |
No. ligand atoms | 132 | 170 | 149 | 28 |
No. solvent atoms | 900 | 683 | 551 | 137 |
Mean B-factor (Å) | 46.2 | 52.9 | 60.1 | 42.6 |
Rmsd bond lengths (Å) | 0.009 | 0.010 | 0.010 | 0.010 |
Rmsd bong angles (degrees) | 0.97 | 1.00 | 1.08 | 1.03 |
Ramachandran statistics (%) | ||||
Favored | 97.3 | 98.3 | 98.4 | 98.1 |
Allowed | 2.7 | 1.7 | 1.6 | 1.9 |
Outlier | 0 | 0 | 0 | 0 |
PDB ID | 3OP5 | 5UVF | 5UKF | 5UU1 |
Crystallization conditions | 20% PEG 3350, 0.2 M K/Na(tartrate) pH 7.0 | 25% PEG 3350, 0.1 M bis-tris pH 6.5, 0.2 M lithium sulfate | 27.5% PEG 3350; 0.3 M AmSO4; 0.1 M HEPES pH 7.0 | 22.5% PEG 3350, 20 mM magnesium chloride, 0.1 M CHC buffer pH 7.5 |
