Table 2. Data Collection and Refinement Statistics for DYRK1A Co-crystal Structures.
| Compound | 10 | 11 | 12 | 30 | 78 |
|---|---|---|---|---|---|
| PDB ID | 6S1B | 6S17 | 6S14 | 6S1J | 6S1H |
| space group | C2 | C2 | C2 | C2 | C2 |
| unit cell dimensions a, b, c (Å), α, β, γ (deg) | 101.3, 70.4, 68.7, 90.0, 118.0, 90.0 | 100.9, 70.6, 68.3, 90.0, 117.8, 90.0 | 101.5, 70.3, 68.5, 90.0, 118.0, 90.0 | 99.2, 69.7, 67.4, 90.0, 117.5, 90.0 | 99.6, 69.7, 67.7, 90.0, 117.8, 90.0 |
| Data collection | |||||
| resolution range (Å)a | 30.60–1.30 (1.33–1.30) | 30.46–1.10 (1.13–1.10) | 30.39–1.05 (1.08–1.05) | 59.80–1.41 (1.48–1.41) | 30.11–1.05 (1.08–1.05) |
| unique observationsa | 103 325 (7306) | 137 242 (3030) | 149 683 (1105) | 75 809 (8676) | 174 657 (6548) |
| average multiplicitya | 2.7 (2.0) | 4.0 (2.0) | 2.9 (1.1) | 12.2 (8.8) | 3.0 (1.7) |
| completeness (%)a | 98.9 (95.0) | 80.2 (24.3) | 75.9 (7.6) | 96.4 (76.0) | 91.9 (47.0) |
| Rmergea | 0.04 (0.70) | 0.05 (0.06) | 0.04 (0.61) | 0.20 (2.68) | 0.05 (0.63) |
| mean ((I)/σ(I))a | 10.1 (1.1) | 11.7 (1.3) | 15.4 (1.2) | 9.5 (1.8) | 11.1 (1.0) |
| mean CC(1/2) | 0.999 (0.549) | 0.998 (0.552) | 0.999 (0.323) | 0.996 (0.400) | 0.997 (0.509) |
| Refinement | |||||
| resolution range (Å) | 30.60–1.30 | 30.46–1.10 | 30.39–1.05 | 59.80–1.41 | 30.11–1.05 |
| R-value, Rfree | 0.16, 0.18 | 0.15, 0.17 | 0.15, 0.16 | 0.18, 0.18 | 0.14, 0.15 |
| r.m.s. deviation from ideal bond length (Å) | 0.012 | 0.022 | 0.013 | 0.013 | 0.006 |
| r.m.s. deviation from ideal bond angle (deg) | 1.15 | 1.62 | 1.22 | 1.28 | 1.03 |
| Ramachandran Outliersb Most favored | 0.0% 96.7% | 0.0% 96.1% | 0.0% 96.1% | 0.0% 95.8% | 0.0% 95.8% |
a
Values within parentheses refer to the highest-resolution shell.
b
Values from Molprobity.