Table 2. Data-collection and model-refinement statistics.

Values in parentheses are for the highest resolution bin.

Data collection
Wavelength (Å)	1.05
Detector	MAR 165 CCD
Oscillation angle (°)	0.35
No. of images	250
Space group	P212121
Unit-cell parameters (Å)	a = 40.38, b = 78.46, c = 105.63
Resolution range (Å)	20.0–2.38 (2.46–2.38)
Total No. of reflections	48851
Unique reflections	13980
Multiplicity	3.5 (3.5)
Completeness (%)	98.9 (99.0)
R merge † (%)	7.5 (34.1)
Mean I/σ(I)	14.0 (2.5)
Refinement statistics
No. of molecules in the asymmetric unit	2
No. of residues‡	362
R factor‡ (%)	22.3
R free ‡ (%)	26.6
Cruickshank’s DPI for coordinate error based on R factor‡ (Å)	0.98
B factors (Å2)
Average all-atom§	31.5
Main-chain atoms¶	35.0
Side-chain atoms and waters¶	35.9
Average r.m.s. B factor (Å2)
Main-chain atoms¶	0.4
Side-chain atoms¶	0.9
Total No. of atoms	3083
Total No. of water molecules	97
Solvent content (%)	40.5
Matthews coefficient (Å3 Da−1)	2.06
Ramachandran plot††
Most favoured region	286 [88.8%]
Additionally allowed region	34 [10.6%]
Generously allowed region	1 [0.3%]
Disallowed region	1 [0.3%]

^† R _merge = , where I_i(hkl) is the intensity of a reflection and 〈I(hkl)〉 is the mean intensity of all symmetry-related reflections i.

^‡Taken from REFMAC5 (Winn et al., 2011 ▶; Murshudov et al., 2011 ▶).

^§DPI = [N _atoms/(N _refl − N _params)]^1/2 × R factor × D _max × compl^−1/3, where N _atoms is the number of atoms included in the refinement, N _refl is the number of reflections included in the refinement, D _max is the maximum resolution of the reflections included in the refinement, compl is the completeness of the observed data and, in isotropic refinement, N _params ≃ 4N _atoms (Cruickshank, 1999 ▶).

^¶Taken from BAVERAGE (CCP4; Winn et al., 2011 ▶).

^††Taken from PROCHECK (CCP4; Winn et al., 2011 ▶).