TABLE 2.

Refinement statistics

Parameter	Valuea found for crystal:
	MolA	PuhB
Space group	I212121	P2
Unit-cell parameters
a (Å)	126.43	77.37
b (Å)	226.32	100.52
c (Å)	265.38	238.55
β (°)	90, 90, 90	90, 90.37, 90
Wavelength (Å)	0.9537	0.9537
Resolution range (Å)	48.94–2.29 (2.33–2.29)	39.60–2.96 (3.02–2.96)
No. of unique reflections	170,085	75,147
Completeness (%)	99.9 (99.0)	99.2 (99.8)
Multiplicity	20.3 (13.5)	5.6 (5.4)
Rmerge(I)b	0.182 (2.201)	0.201 (0.683)
Rpimc	0.059 (0.893)	0.135 (0.474)
Mean I/σ(I) ratio	16.3 (1.6)	8.3 (2.6)
CC1/2d	0.998 (0.564)	0.981 (0.752)
Refinement
No. of reflections used	170,085	75,147
Resolution range (Å)	48.94–2.29 (2.33–2.29)	39.60–2.96 (3.02–2.96)
RWork/RFreee	0.1761/0.2032 (0.2917/0.3272)	0.2438/0.2806 (0.3510/0.4233)
RMS deviations
Bond length (Å)	0.008	0.015
Bond angle (°)	1.18	1.76
PDB ID	4WGX	4WHB

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

^bR_merge(I) = R_merge(I) = (Σ_hkl Σ_j |I_hkl,j − 〈I_hkl〉|)/(Σ_hkl Σ_j I_hkl,j), where 〈I_hkl〉 is the average intensity of j symmetry-related observations of reflections with Miller indices hkl.

^cR_pim = (Σ_hkl$\sqrt{1/\mathrm{n}-1}$ Σ_j |I_hkl,j − 〈I_hkl〉|)/(Σ_hkl Σ_j I_hkl,j).

^dCC1/2 = percentage of correlation between intensities from random half-data sets.

^eR_Work = Σ_hkl|F_(obs) − F_(calc)|/Σ_hkl|F_(obs)|; 5% of the data that were excluded from the refinement were used to calculate R_Free.