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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.