5VVB

Structure of human endothelial nitric oxide synthase heme domain in complex with 4-(2-(((2-Aminoquinolin-7-yl)methyl)amino)ethyl)-2-methylbenzonitrile

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	2016-01-30
Detector	ADSC QUANTUM 315
Wavelength(s)	1.000
Spacegroup name	P 1 21 1
Unit cell lengths	59.310, 153.050, 108.681
Unit cell angles	90.00, 90.75, 90.00

Refinement procedure

Resolution	55.299 - 2.150
R-factor	0.2054
Rwork	0.202
R-free	0.26760
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	4d1p
RMSD bond length	0.009
RMSD bond angle	1.173
Data reduction software	iMOSFLM (7.2.1)
Data scaling software	Aimless (0.5.17)
Phasing software	REFMAC (5.8.0049)
Refinement software	PHENIX (1.9_1692)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	56.000	2.210
High resolution limit [Å]	2.150	2.150
Rmerge	0.151	1.241
Rpim	0.151	1.241
Number of reflections	96561	4733
<I/σ(I)>	4.2	0.8
Completeness [%]	92.6	90.5
Redundancy	2.7	2.7
CC(1/2)	0.984	0.388

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.5	277	12-15% PEG3350, 0.1M BIS-TRIS 0.2-0.3M MG ACETATE, 0.1M GdCl3 10% glycerol, 5 MM TCEP