. 2018 Feb 20;115(10):E2229–E2237. doi: 10.1073/pnas.1712267115

Table 6.

Data collection and refinement statistics

	MBH (PDB ID code)
PDB ID code	O₂-derivatized (5MDL)	High pressure (5MDJ)	Nonderivatized (as-isolated) (5MDK)
Data collection	ESRF, ID30B	ESRF, ID29	ESRF, ID30B
Space group	P2₁2₁2₁	P2₁2₁2₁	P2₁2₁2₁
Cell dimensions
a, b, c, Å	73.13, 95.57, 119.69	73.39, 95.70, 121.57	73.11, 95.57, 119.83
α, β, γ; °	90, 90, 90^*	90, 90, 90^*	90, 90, 90^*
Resolution, Å	47.78–1.41	47.85–1.48	47.78–1.50
	(1.49–1.41)^†	(1.56–1.48)^†	(1.58–1.50)^†
R_merge (58)	0.064 (0.681)^†	0.064 (0.839)^†	0.060 (0.800)^†
I/(σ)I (59)	10.7 (2.0)^†	12.5 (2.0)^†	12.4 (1.9)^†
CC1/2^‡	100 (89.6)^†	100 (82.6)^†	100 (88)^†
Completeness, %	96.4 (94.4)^†	99.8 (99.4)^†	99.8 (98.9)^†
Redundancy	4.8 (4.6)^†	5.6 (5.2)^†	5.4 (5.2)^†
Wilson B-factor, Å²	14.4	20.7	19.9
Refinement
Resolution, Å	1.41	1.48	1.50
No. of reflections	147,390	135,294	127,184
R_work/R_free, %	13.2/16.3	14.2/17.2	12.5/15.3
No. of atoms/residues
Large subunit (HoxG)	4,774/601	4,687/601	4,776/601
Small subunit (HoxK)	2,118/269	2,051/268	2,142/269
Others
[FeS] clusters	22/3	22/3	22/3
[NiFe] active site	9/1	9/1	9/1
Water	611/603	471/466	653/652
Dioxygen	8/4	0	0
Cl⁻	1/1	1/1	5/3
Mg²⁺	1/1	1/1	1/1
Polyethylene glycol	7/1	0	0
Mean B-factor (all atoms), Å²	19.6	27.5	25.7
rmsd
Bond lengths, Å	0.008	0.010	0.007
Bond angles, °	1.260	1.357	1.302
Ramachandran plot,^§ (60)
Most favored, %	98	98	98
Allowed/disallowed	2/0	2/0	2/0

One crystal was used.

^{^†}

Highest resolution shell is shown in parentheses.

^{^‡}

Half-set correlation coefficient.

^{^§}

As defined in the program RAMPAGE.