4CX0

Structure of bovine endothelial nitric oxide synthase Y477A mutant 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	SSRL BEAMLINE BL9-2
Synchrotron site	SSRL
Beamline	BL9-2
Temperature [K]	100
Detector technology	CCD
Collection date	2012-07-06
Detector	MARMOSAIC 325 mm CCD
Spacegroup name	P 21 21 21
Unit cell lengths	57.709, 106.462, 156.159
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	38.680 - 2.200
R-factor	0.15711
Rwork	0.155
R-free	0.20284
Structure solution method	OTHER
Starting model (for MR)	NONE
RMSD bond length	0.012
RMSD bond angle	1.558
Data reduction software	H
Data scaling software	SCALEPACK
Phasing software	REFMAC
Refinement software	REFMAC (5.7.0029)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	2.240
High resolution limit [Å]	2.200	2.200
Rmerge	0.080	0.610
Number of reflections	50206
<I/σ(I)>	16.9	2.1
Completeness [%]	99.4	97.9
Redundancy	3.6	3.5

Crystallization Conditions

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