4UHA

Structure of bovine endothelial nitric oxide synthase heme domain in complex with 3-(2-(6-Amino-4-methylpyridin-2-yl)ethyl)-5-(methyl(2-(methylamino)ethyl)amino)benzonitrile

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL7-1
Synchrotron site	SSRL
Beamline	BL7-1
Temperature [K]	100
Detector technology	CCD
Collection date	2013-01-20
Detector	ADSC QUANTUM 315r
Spacegroup name	P 21 21 21
Unit cell lengths	57.959, 106.300, 156.517
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	39.173 - 2.200
R-factor	0.1836
Rwork	0.181
R-free	0.23980
Structure solution method	OTHER
Starting model (for MR)	NONE
RMSD bond length	0.008
RMSD bond angle	1.201
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	REFMAC
Refinement software	PHENIX ((PHENIX.REFINE))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	2.300
High resolution limit [Å]	2.200	2.200
Rmerge	0.100	1.500
Number of reflections	49840
<I/σ(I)>	7.6	0.8
Completeness [%]	99.7	98.4
Redundancy	4	4

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6		20-22% PEG3350 0.1M CACODYLATE, PH6.0 140-200 MM MG ACETATE 5 MM TCEP