3UFV

Structure of rat nitric oxide synthase 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 BL7-1
Synchrotron site	SSRL
Beamline	BL7-1
Temperature [K]	100
Detector technology	CCD
Collection date	2010-11-22
Detector	ADSC QUANTUM 315
Wavelength(s)	1.097
Spacegroup name	P 21 21 21
Unit cell lengths	51.669, 110.221, 164.254
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	41.060 - 2.078
R-factor	0.17745
Rwork	0.175
R-free	0.21772
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	1om4
RMSD bond length	0.015
RMSD bond angle	1.485
Data reduction software	HKL-2000
Data scaling software	SCALEPACK
Phasing software	REFMAC
Refinement software	REFMAC

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	2.120
High resolution limit [Å]	2.078	2.078
Rmerge	0.055	0.662
Number of reflections	55597
<I/σ(I)>	24.3	2.2
Completeness [%]	96.7	96.2
Redundancy	3.9	3.9

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	5.8	277	20-24% PEG3350, 0.1M MES, 140-200mM Ammonium Sulfate, 10% Ethylene Glycol, 5mM GSH, 35uM SDS, pH 5.8, VAPOR DIFFUSION, SITTING DROP, temperature 277K, temperature 298K