Table 1.

X-ray data collection and refinement statistics for So H-NOX

	FeII			MnII
	Unligated*	NO	CO*	Unligated*	NO*
Data collection
Wavelength, Å	1.00	1.11	1.00	1.00	1.00
Space group	P6322	P21212	P6322	P6322	P6322
Cell dimensions
a, b, c; Å	164.0, 164.0, 101.7	67.6, 86.7, 33.8	164.2, 164.2, 102.4	163.8, 163.8, 102.0	164.3, 164.3, 101.7
α, β, γ; °	90, 90, 120	90, 90, 90	90, 90, 120	90, 90, 120	90, 90, 120
Resolution, Å	47.88–2.00	33.82–1.65	43.01–2.25	48.02–2.10	47.88–2.45
	(2.05–2.00)	(1.74–1.65)	(2.32–2.25)	(2.16–2.10)	(2.55–2.45)
Redundancy	7.6 (6.0)	3.9 (3.3)	11.1 (11.1)	4.8 (2.4)	10.7 (11.0)
Completeness, %	99.6 (97.9)	99.7 (99.5)	97.4 (98.1)	98.5 (98.6)	100.0 (100.0)
Rp.i.m.,† %	2.1 (61.8)	2.8 (41.8)	2.8 (44.6)	3.2 (65.5)	3.2 (66.3)
I/σ	20.8 (1.4)	14.4 (1.7)	20.2 (1.8)	12.8 (1.1)	19.3 (1.6)
CC1/2	99.9 (55.5)	99.9 (68.7)	99.9 (64.4)	99.9 (74.2)	99.9 (52.7)
Refinement
Molecules in ASU	2	1	2	2	2
Rwork/Rfree, %	17.2/19.1	16.8/20.3	18.2/19.3	17.1/19.7	18.2/20.7
Ramachandran
Favored, %	96.8	97.2	96.2	96.8	96.0
Outliers, %	0	0	0	0	0
B factors, Å2
Overall	61.65	34.52	66.21	63.34	73.76
Protein	56.60	31.14	60.81	58.14	67.54
Heme/MnPPIX‡	37.06 (A)	20.69	41.86 (A)	41.41 (A)	48.06 (A)
	50.05 (B)		52.26 (B)	54.43 (B)	63.32 (B)
Gas ligands§	—	26.58 (N)	58.71 (C)	—	47.78 (N)
		26.04 (O)	67.34 (O)		70.23 (O)
Zinc‡	35.58 (A)	20.46	39.37 (A)	41.91 (A)	47.63 (A)
	44.79 (B)		48.08 (B)	51.83 (B)	55.99 (B)
Gas ligand RSR¶	—	0.12 (0.11)	0.25 (0.16)	—	0.25 (0.17)
rmsd
Bond lengths, Å	0.005	0.019	0.009	0.021	0.022
Bond angles, °	0.865	0.864	0.887	1.650	1.643
MolProbity score	1.03	1.20	1.41	1.34	1.31

Unless otherwise noted, values in parentheses correspond to the highest resolution shell. CC^1/2, Pearson's correlation coefficient between average intensities of random half datasets for each unique reflection (51).

^*Denotes the 154AAA mutant of So H-NOX.

^†Calculated using $\frac{{{\displaystyle \sum }}_{hkl}\sqrt{\frac{1}{n-1}}{{\displaystyle \sum }}_{j=1}^n\left|I_{hkl,j}-\langle I_{hkl}\rangle \right|}{{{\displaystyle \sum }}_{hkl}{{\displaystyle \sum }}_j{I}_{hkl,j}}$.

^‡Corresponding molecule in asymmetric unit (ASU) is listed in parentheses.

^§Corresponding gas atom is listed in parentheses.

^¶Real-space R-value (RSR) for the gas ligand and porphyrin (listed in parentheses).