Table 1 Data collection and refinement statistics

Data Collection

   Detector Type

Mar225

   Wavelength (Å)

1.0

   Resolution (Å)

15.0–1.9

   Measured reflections

123829

   Unique reflections

16732

   Mean I/σ(I)^a

11.6 (4.1)

   Completeness (%)^a

96.0 (95.1)

   R_sym (%)^a,b

8.0 (32.4)

   Redundancy^a

3.3 (3.1)

Refinement

   Resolution (Å)

15.0–1.9

   Num. of Reflections (working set/test set)

35702/1890

   R_cryst^c

19.9 (26.0)

   R_free^d

23.4 (30.6)

   Number of atoms

Protein

4265

Water

346

Ligand

20

r.m.s.d.

   Bond lengths (Å)

0.011

   Bond angles (°)

1.221

Average B-factor (Ų)

   Main Chain

17.8

   Side Chain

22.7

   Solvent

28.7

   Ligand

10.1

Protein Geometry

   Ramachandran outliers (%)

0.55

   Ramachandran favored (%)

98.7

   Rotamer outliers (%)

0.47