TABLE 1.

Diffraction data collection and refinement statistics

Parameter	Value for the parametera
Diffraction source	Oxford Diffraction Xcalibur Nova diffractometer
Wavelength (Å)	1.54
Temp (K)	100
Detector	Oxford Onyx CCD
Crystal detector distance (mm)	65
Rotation range per image (°)	1
Total rotation range (°)	360
Exposure time per image (s)	60
Space group	P21
Cell parameters
a, b, c (Å)	55.9, 81.44, 58.45
α, β, γ (°)	90, 120, 90
Resolution range (Å)	26.21–2.30 (2.42–2.30)
Total no. of reflections	69,524 (9,918)
No. of unique reflections	21,405 (3,156)
Completeness (%)	98.1 (100)
Redundancy	3.2 (3.1)
I/σ(I)	6.0 (1.1)
Rmergeb	0.201 (0.939)
Rrimc	0.132 (0.631)
Resolution range (Å)	26.21–2.30 (2.40–2.30)
No. of reflections	21,378
Rwork/Rfreed	0.224/0.267
No. of non-H atoms
Protein	3,613
Ligand	32e
Water	243
RMS deviation
Bond length (Å)	0.003
Bond angle (°)	0.564
Avg B factor (Å2)
Protein	35.41
Ligand	51.49e
Water	32.96
Ramachandran plot (%)
Favored regions	98.03
Allowed regions	1.97

^aValues in parentheses are for the highest-resolution shell.

^bR_merge = Σ |(I − < I >)|/σ(I), where I is the observed intensity.

^crim, redundancy-independent merging.

^dR_work = Σ_hkl ‖F_o| − |F_c‖/Σ_hkl |F_o|, calculated from working data set. R_free is calculated from 5.0% of data.

^eGTP.