4CWZ

Structure of bovine endothelial nitric oxide synthase Y477A mutant heme domain in complex with 4-METHYL-6-(((3R,4R)-4-((5-(4- METHYLPYRIDIN-2-YL)PENTYL)OXY)PYRROLIDIN-3-YL)METHYL)PYRIDIN-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	2012-07-08
Detector	MARMOSAIC 325 mm CCD
Spacegroup name	P 21 21 21
Unit cell lengths	57.818, 106.405, 156.723
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	42.660 - 2.080
R-factor	0.15621
Rwork	0.154
R-free	0.19696
Structure solution method	OTHER
Starting model (for MR)	NONE
RMSD bond length	0.011
RMSD bond angle	1.544
Data reduction software	HKL-2000
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	2.120
High resolution limit [Å]	2.080	2.080
Rmerge	0.070	0.800
Number of reflections	59073
<I/σ(I)>	20.5	2
Completeness [%]	99.8	100
Redundancy	3.7	3.7

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