5VVD

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

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL9-2
Synchrotron site	SSRL
Beamline	BL9-2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2016-02-27
Detector	DECTRIS PILATUS3 S 6M
Wavelength(s)	0.979
Spacegroup name	P 1 21 1
Unit cell lengths	59.335, 153.135, 109.241
Unit cell angles	90.00, 90.78, 90.00

Refinement procedure

Resolution	39.117 - 2.250
R-factor	0.2095
Rwork	0.206
R-free	0.26890
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	4dip
RMSD bond length	0.010
RMSD bond angle	1.275
Data reduction software	XDS (Oct 15, 2015)
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]	50.000	2.250
High resolution limit [Å]	2.190	2.190
Rmerge	0.109	2.917
Rpim	0.073	2.009
Number of reflections	97368	4213
<I/σ(I)>	6	0.4
Completeness [%]	97.8	86.1
Redundancy	3.1	2.9
CC(1/2)	0.996	0.280

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