TABLE 2.

Data collection and refinement statistics for CerHb mutants

	Y11F/Q44L/ T48V/A55W CerHbO2	Y11F/Q44L/ T48V/A55W CerHbCO	H100F met-CerHb	H100F CerHbO2	H100F CerHbCO	H100W met-CerHb	H100W CerHbO2	H100W CerHbCO
PDB entry code	4F68	4F69	4F6B	4F6D	4F6F	4F6G	4F6I	4F6J
Crystal data
Resolution range	24.66–1.80 Å	27.0–1.60 Å	24.55–1.65 Å	27.0–1.80 Å	27.04–1.56 Å	24.55–1.64 Å	27.0–1.56 Å	30.24–1.45 Å
Space group	P 212121	P 212121	P 212121	P 212121	P 212121	P 212121	P 212121	P 212121
Unit cell parameters	a = 42.62, b = 43.55, c = 59.75 Å	a = 42.64, b = 43.36, c = 59.5 Å	a = 42.68, b = 43.47, c = 59.50 Å	a = 42.53, b = 43.49, c = 59.50 Å	a = 42.37, b = 43.55, c = 59.41 Å	a = 42.68, b = 43.48, c = 59.48 Å	a = 42.15, b = 43.40, c = 59.70 Å	a = 42.10, b = 43.51, c = 59.49
Reflections (measured/unique)	25,517/10,643	38,297/14,641	45,856/13,828	23,325/10,039	47,165/14,607	46,250/13,789	37,156/12,733	39,047/16,823
Completeness	98.8% (100%)a	97.0% (89.7%)	98.0% (98.1%)	93.7% (94.0%)	90.0% (62.3%)	98.0% (98.8%)	95.0% (68.6%)	83.8% (46.8%)
〈I〉/σ〈I〉	14.3 (4.1)	11.7 (2.6)	19.7 (7.0)	40.0 (11.2)	15.9 (6.6)	20.0 (9.1)	11.1 (2.0)	12.1 (1.8)
Redundancy	2.4 (2.3)	2.6 (2.1)	3.3 (3.4)	2.5 (2.6)	3.2 (2.8)	3.3 (3.5)	2.4 (1.9)	2.3 (1.2)
Rmerge	3.8% (17.7%)	4.8% (24.0%)	4.9% (11.4%)	4.6% (10.1%)	4.6% (16.0%)	4.9% (26.0%)	4.4% (33.0%)	4.0% (27.9%)
Refinement
Resolution range	24.66–1.80 Å	27.0–1.60 Å	24.55–1.65 Å	27.0–1.80 Å	27.04–1.56 Å	24.55–1.64 Å	27.0–1.56 Å	30.24–1.45 Å
R-factor	20.3%	20.6%	18.0%	16.0%	19.3%	18.4%	19.8%	19.8%
Rfree	22.1%	23.3%	20.2%	19.7%	21.7%	20.6%	21.4%	21.9%
Root mean square deviations from ideal values
Bond length	0.009 Å	0.008 Å	0.007 Å	0.025 Å	0.014 Å	0.007 Å	0.010 Å	0.010 Å
Bond angles	0.956°	0.973°	0.943°	0.922°	1.004°	0.966°	0.902°	0.900°
Residues in most favorable region	95.7%	96.8%	94.7%	94.7%	96.8%	94.7%	95.7%	94.7%
Residues in additional allowed region	4.3%	3.2%	5.3%	5.3%	3.2%	5.3%	4.3%	5.3%

^a Parameters in parentheses are for the outer resolution shell.