4UH9

Structure of bovine endothelial nitric oxide synthase heme domain in complex with N1-(3-(2-(6-Amino-4-methylpyridin-2-yl)ethyl)-5- fluorophenyl)-N1,N2-dimethylethane-1,2-diamine

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	2015-01-14
Detector	ADSC QUANTUM 315r
Spacegroup name	P 21 21 21
Unit cell lengths	58.215, 106.783, 157.914
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	88.460 - 2.140
R-factor	0.17626
Rwork	0.174
R-free	0.22691
Structure solution method	OTHER
Starting model (for MR)	NONE
RMSD bond length	0.017
RMSD bond angle	1.902
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	REFMAC
Refinement software	REFMAC (5.8.0049)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	2.230
High resolution limit [Å]	2.140	2.140
Rmerge	0.070	1.060
Number of reflections	54517
<I/σ(I)>	14.8	1.2
Completeness [%]	98.5	98.5
Redundancy	4.9	3.6

Crystallization Conditions

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