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Table 2 Data collection and refinement statistics

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
  1. Values in parentheses pertain to the highest resolution shell of ≈ 0.05 Å.