5UO8

Structure of human endothelial nitric oxide synthase heme domain in complex with 3-[(2-aminoquinolin-7-yl)methoxy]-5-((methylamino)methyl)benzonitrile

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 8.2.1
Synchrotron site	ALS
Beamline	8.2.1
Temperature [K]	100
Detector technology	CCD
Collection date	2016-01-30
Detector	ADSC QUANTUM 315r
Wavelength(s)	1.000
Spacegroup name	P 1 21 1
Unit cell lengths	59.370, 152.740, 108.511
Unit cell angles	90.00, 90.74, 90.00

Refinement procedure

Resolution	49.535 - 2.180
R-factor	0.2096
Rwork	0.206
R-free	0.27210
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4d1p
RMSD bond length	0.009
RMSD bond angle	1.182
Data reduction software	iMOSFLM
Data scaling software	Aimless
Phasing software	REFMAC
Refinement software	PHENIX (1.9_1692)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	60.000	2.240
High resolution limit [Å]	2.180	2.180
Rmerge	0.154	1.975
Rpim	0.154	1.969
Number of reflections	90391
<I/σ(I)>	20.8	1.2
Completeness [%]	90.4	91.8
Redundancy	2.8	2.8
CC(1/2)	0.986	0.368

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	277	12-15% PEG3350, 0.1 M Bis-Tris, 0.2-0.3 M magnesium acetate, 0.1 M gadolinium chloride, 10% glycerol, 5 mM TCEP