4D1P

Structure of human endothelial nitric oxide synthase heme domain IN COMPLEX WITH 6-((((3S, 5R)-5-(((6-AMINO-4-METHYLPYRIDIN-2-YL)METHOXY) METHYL)PYRROLIDIN-3-YL)OXY) METHYL)-4-METHYLPYRIDIN-2-AMINE

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 8.2.1
Synchrotron site	ALS
Beamline	8.2.1
Temperature [K]	100
Detector technology	CCD
Collection date	2014-02-15
Detector	ADSC QUANTUM 315r
Spacegroup name	P 21 21 21
Unit cell lengths	62.226, 110.378, 153.670
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	48.357 - 1.731
R-factor	0.158
Rwork	0.157
R-free	0.18650
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1nse
RMSD bond length	0.007
RMSD bond angle	1.190
Data reduction software	HKL-2000
Data scaling software	SCALEPACK
Phasing software	PHASER
Refinement software	PHENIX ((PHENIX.REFINE))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	1.780
High resolution limit [Å]	1.730	1.730
Rmerge	0.070	1.000
Number of reflections	109589
<I/σ(I)>	22.8	1.1
Completeness [%]	99.9	99.6
Redundancy	4.9	4.6

Crystallization Conditions

crystal ID	method	pH	temperature	details
1		7.5		10-12% PEG3350 0.1M BIS TRIS, PH7.5 0.3M MG ACETATE, 0.1M GDCL3, 5 MM TCEP