Table 1 Crystal structure of TLK2 kinase domain, data collection and refinement statistics

Wavelength (Å)

1

Resolution range (Å)

72.76–2.86 (2.963–2.86)

Space group

P 2₁3

Unit cell (Å), °

a = b = c = 126.02; α = β = γ = 90

Total reflections

31,396 (3094)

Unique reflections

15,698 (1547)

Multiplicity

2.0 (2.0)

Completeness (%)

99.97 (100)

Mean I /sigma (I)

13.12 (0.54)

Wilson B-factor

97.07

R-merge

0.032 (1.29)

R-mean

0.045 (1.82)

CC1/2

0.999 (0.26)

CC^a

1 (0.64)

Refinement

 Reflections used in refinement

15,694 (1547)

 Reflections used for R-free

790 (76)

 R-work

0.20 (0.36)

 R-free

0.22 (0.35)

 Number of non-hydrogen atoms

2390

   Macromolecules

2359

   Ligands

31

 Protein residues

288

 RMS (bonds) (Å)

0.01

 RMS (angles) °

1.64

 Ramachandran favoured (%)

93.1

 Ramachandran allowed (%)

5.9

 Ramachandran outliers (%)

1.0

 Rotamer outliers (%)

3.8

 Clashscore

2.5

 Average B-factor

104.84

   Macromolecules

86.33

   Ligands

125.26

 Number of TLS groups

1