5VV7

Structure of bovine endothelial nitric oxide synthase heme domain in complex with 7-(((3-(Pyridin-3-yl)propyl)amino)methyl)quinolin-2-amine

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 8.2.2
Synchrotron site	ALS
Beamline	8.2.2
Temperature [K]	100
Detector technology	CCD
Collection date	2015-09-12
Detector	ADSC QUANTUM 315r
Wavelength(s)	1.000
Spacegroup name	P 21 21 21
Unit cell lengths	57.530, 106.700, 156.550
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	63.113 - 2.200
R-factor	0.1854
Rwork	0.183
R-free	0.23450
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	1nse
RMSD bond length	0.008
RMSD bond angle	1.173
Data reduction software	iMOSFLM
Data scaling software	Aimless
Phasing software	REFMAC
Refinement software	PHENIX (1.8.2_1309)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	64.000	2.300
High resolution limit [Å]	2.200	2.200
Rmerge	0.104	2.024
Rpim	0.080	1.604
Number of reflections	49473	4184
<I/σ(I)>	8.2	0.7
Completeness [%]	99.5	99
Redundancy	4.7	4.5
CC(1/2)	0.997	0.264

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6	277	20-24% PEG3350, 0.1 M cacodylate, 140-200 mM magnesium acetate, 5 mM TCEP