Table 1 Data collection and refinement statistics

Src KD-ponatinib

PDB code

7OTE

Space group

P 1 21 1

Cell dimensions

A, b, c, Å

42.15, 124.63, 63.59

Α, β, γ

90.00°, 90.15°, 90.00°

Resolution (outer resolution shell), Å

63.59–2.49 (2.55–2.49)

R_sym (%)

19.0 (94.6)

R_p.i.m (%)

8.4 (43.0)

I/δ

7.1 (2.6)

Completeness (%)

93.59 (86.67)

Redundancy

4.7 (4.6)

No. of unique reflections

11,062

R_work

0.175 (0.189)

R_free^a

0.252 (0.256)

Total number of atoms

4388

Wilson B factor

36.7

Average isotropic B factors, A²

44.0

R.M.S.D.

Bonds, Å

0.012

Angles, °

1.757

Ramachandran plot (%)

(favored/allowed/disallowed)

92.75/5.88/1.37