4D37

Structure of bovine endothelial nitric oxide synthase heme domain in complex with N-{[(1R,2R)-2-(3-fluorophenyl)cyclopropyl]methyl}-2-[2-(1H-imidazol-1-yl) pyrimidin-4-yl]ethanamine

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	2014-09-20
Detector	ADSC QUANTUM 315r
Spacegroup name	P 21 21 21
Unit cell lengths	58.240, 106.380, 156.550
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	63.047 - 2.100
R-factor	0.1839
Rwork	0.181
R-free	0.22920
Structure solution method	OTHER
Starting model (for MR)	NONE
RMSD bond length	0.008
RMSD bond angle	1.137
Data reduction software	MOSFLM
Data scaling software	Aimless
Phasing software	REFMAC
Refinement software	PHENIX ((PHENIX.REFINE))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	2.190
High resolution limit [Å]	2.100	2.100
Rmerge	0.090	1.500
Number of reflections	57273
<I/σ(I)>	8.6	0.9
Completeness [%]	99.4	99.4
Redundancy	4.9	5

Crystallization Conditions

crystal ID	method	pH	temperature	details
1		6		20-22% PEG3350, 0.1 M CACODYLATE, 150-200 MM MG ACETATE, 5 MM TCEP, pH 6.0