Table 1. Data-processing, refinement and model statistics.

Values in parentheses are for the highest resolution shell.

Crystal data
Space group	P21
Z	4
Unit-cell parameters (Å, °)	a = 30.73, b = 74.85, c = 50.52, β = 107.80
Data-processing statistics
Resolution (Å)	29.54–1.60 (1.66–1.60)
No. of unique reflections	26265
Redundancy	2.61 (2.15)
〈I/σ(I)〉	16.8 (2.4)
Completeness	91.2 (64.2)
Rmerge†	0.027 (0.340)
Structure-refinement statistics
Resolution (Å)	29.54–1.60 (1.64–1.60)
No. of reflections (Fo = 0 removed)	25900 (2256)
R/Rfree‡ (all data)	0.197/0.253 (0.356/0.411)
Reflections in test set (%)	9.80 (5.76)
No. of refined parameters	8938
No. of reflections	23360
No. of restraints	14567
Data-to-parameter ratio	2.61
Data/restraints-to-parameter ratio	4.24
Model statistics
Non-H atoms
Protein atoms (full/partial)	1871/62
Ligand atoms (full/partial)	37/10
Water atoms (full/partial)	181/42
Geometry: r.m.s. deviations from ideal values
Bonds (Å)	0.011
Angles (°)	1.55
Planes (Å)	0.010
Chiral centers (Å3)	0.09
Average isotropic B factors (Å2)
B estimate (Wilson)	33.2
Overall	38.7
Protein (full/partial)	38.1/34.4
Ligands (all)	48.1/47.2
Waters (full/partial)	43.6/37.2
Ramachandran plot
Most favored region	199 [86.5%]
Allowed region	31 [13.5%]
Generously allowed and disallowed regions	0 [0.0%]

^† R _merge = , where I _i(hkl) is the ith used observation for unique hkl and 〈I(hkl)〉 is the mean intensity for unique hkl.

^‡ R = , where F _obs and F _calc are the observed and calculated structure-factor amplitudes.