. Author manuscript; available in PMC: 2017 Jan 11.

Published in final edited form as: Structure. 2012 Jul 12;20(9):1490–1497. doi: 10.1016/j.str.2012.06.003

Table 1.

Data collection and refinement statistics

	12-Lipoxygenase catalytic domain-inhibitor complex
Data collection
Space group	P2₁
Cell dimensions
a, b, c (Å)	83.45, 181.54, 91.61
a, b, g (°)	90.00, 92.86, 90.00
Resolution (Å)	48.97-1.89 (1.99-1.89)^*
R_merge	0.098 (0.284)
I/sI	9.0 (3.8)
Completeness (%)	99.5 (98.3)
Redundancy	3.6 (3.4)
Refinement
Resolution (Å)	48.97-1.89 (1.94-1.89)
No. unique reflections	214717 (15209)
R_work/R_free	0.17/0.21 (0.21/0.25)
No. atoms	18964
Protein	17580
Ligand	104
Solvent	1276
Fe	4
B-factors	22.42
Protein	22.15
Ligand	26.40
Solvent	11.86
Fe	20.41
R.m.s. deviations
Bond lengths (Å)	0.026
Bond angles (°)	1.974

Number of crystals = 1.

Values in parentheses are for highest-resolution shell.