From: A novel small-molecule MRCK inhibitor blocks cancer cell invasion
ADP complex | BDP5290 complex | |
---|---|---|
Wavelength (Å) | 0.98 | 0.97 |
Space group | C2 | C2 |
Cell dimensions | a = 114.2 Å; b = 44.0 Å; c = 91.3 Å; β = 107.4° | a = 115.0 Å; b = 44.0 Å; c = 91.1 Å; β = 107.3° |
Resolution (Å) | 26.50–1.73 (1.78–1.73) | 40.00–1.71 (1.75–1.71) |
Total reflections | 143025 (9319) | 197075 (15104) |
Unique reflections | 44725 (3283) | 046470 (3438) |
Completeness (%) | 98.8 (99.2) | 98.0 (98.7) |
Redundancy | 3.2 (2.8) | 4.2 (4.4) |
I/σ(I) | 11.5 (2.2) | 12.7 (2.1) |
R merge | 0.047 (0.554) | 0.066 (0.571) |
Rwork/Rfree | 0.196/0.243 | 0.205/0.236 |
r.m.s.d. from ideal geometry: | ||
Bond lengths (Å) | 0.013 | 0.017 |
Bond angles (°) | 1.70 | 1.69 |
Average B values: | ||
Overall (Å2) | 30.4 | 29.0 |
Protein (Å2) | 30.0 | 28.8 |
Solvent (Å2) | 35.7 | 32.2 |
Ligand (Å2) | 36.2 | 23.3 |
PDB ID | 4UAK | 4UAL |