Table 2. X-ray Diffraction Data Collection and Refinement of Tetragonal Structures^a.

	apo	NAD+
beamline	APS 19-ID-C	ALS 4.2.2
space group	P4212	P4212
unit cell parameters	a = 159.3 Å	a = 158.9 Å
	c =  79.8 Å	c = 79.4 Å
wavelength	0.979	1.000
resolution (Å)	46.0–1.90 (1.93–1.90)	53.0–1.90 (1.94–1.90)
no. of observations	1175993	1175225
no. of unique reflections	81138	80249
Rmerge(I)	0.097 (1.209)	0.102 (1.445)
Rmeas(I)	0.100 (1.256)	0.105 (1.504)
Rpim(I)	0.026 (0.336)	0.028 (0.411)
mean I/σ	20.9 (2.4)	23.7 (2.5)
mean CC1/2	0.999 (0.743)	0.999 (0.697)
completeness (%)	99.8 (96.5)	99.7 (95.0)
multiplicity	14.5 (13.5)	14.6 (13.3)
no. of protein chains	2	2
no. of protein residues	948	946
no. of protein atoms	7076	6994
no. of NAD+ atoms	–	23
no. of water molecules	312	385
Rcryst	0.169 (0.281)	0.182 (0.269)
Rfreeb	0.195 (0.329)	0.213 (0.305)
rmsd for bond lengths (Å)	0.007	0.007
rmsd for bond angles (deg)	0.973	0.967
Ramachandran plotc (%)
favored	98.30	98.51
outliers	0.11	0.00
all-atom Clashscorec	1.3	2.2
average B factor (Å2)
protein	34.8	35.2
NAD+	–	35.1
water	35.0	32.8
coordinate error (Å)d	0.19	0.20
PDB entry	4ZVX	4ZVY

^aValues for the outer resolution shell of data are given in parentheses.

^bThe 5% test set.

^cGenerated with MolProbity via PHENIX refine.

^dMaximum likelihood-based coordinate error estimate reported by PHENIX refine.