Table 2 Data collection and refinement statistics for X-ray crystal structures

From: Identification of nanomolar adenosine A2A receptor ligands using reinforcement learning and structure-based drug design

 

A2A-StaR2-bRIL 562-Compound 7

A2A-StaR2-bRIL 562-Compound 9

Data collection

Space group

C2221

C2221

Cell dimentions

 a, b, c (Å)

39.35, 179.53, 140.12

39.46, 178.85, 139.70

 α, β, γ (°)

90.0, 90.0, 90.0

90.0, 90.0, 90.0

 Resolution (Å)

44.88- 1.75 (1.84-1.75)a

44.71-1.72 (1.78-1.72)a

Rpim

0.076 (1.04)a

0.060 (1.31)a

I/σ(I)

11.1 (1.4)a

14.0 (1.4)a

 CC1/2

0.994 (0.540)a

0.987 (0.480)a

Completeness (%)

 spherical

86.4 (27.8)a

88.7 (25.3)a

 ellipsoidal

90.0 (38.5)a

90.7 (29.9)a

 Redundancy

29.2 (32.3)a

30.1 (32.1)a

Refinement

 Resolution (Å)

44.9-1.75

44.7-1.72

Rwork/Rfree

20.86/22.64

20.47/22.44

No. atoms

 Protein

3084

3077

 Ligand

34

32

 Other

447

485

B factors

 Protein

30.04

30.76

 Ligand

17.29

17.49

 Other

43.85

46.46

R.M.S. deviations

 Bond lengths (Å)

0.008

0.008

 Bond angles (°)

0.800

0.820

  1. Ramachandran plot statistics:
  2. - A2A-Compound 7 (residues in Preferred regions: 339/99.12%; Allowed regions: 3/0.88%; Outliers: 0/0.00%).
  3. - A2A-Compound 9 (residues in Preferred regions: 346/98.58%; Allowed regions: 5/1.42%; Outliers: 0/0.00%).
  4. aValues in parentheses are for the highest-resolution shell.