3TYO

Structure of neuronal nitric oxide synthase heme domain in complex with 6-(((3S,4S)-4-(2-((furan-2-ylmethyl)amino)ethoxy)pyrrolidin-3-yl)methyl)-4-methylpyridin-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	2010-02-28
Detector	ADSC QUANTUM 315
Wavelength(s)	1.000
Spacegroup name	P 21 21 21
Unit cell lengths	51.934, 110.920, 164.316
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	37.900 - 1.927
R-factor	0.18175
Rwork	0.180
R-free	0.21523
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	1om4
RMSD bond length	0.012
RMSD bond angle	1.324
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	1.960
High resolution limit [Å]	1.927	1.927
Rmerge	0.047	0.605
Number of reflections	72491
<I/σ(I)>	32.1	2.5
Completeness [%]	99.8	99.9
Redundancy	4.1	4

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	5.8	277	20-24% PEG3350 0.1M MES, 140mM ammonium acetate, 10% ethylene glycol, 5mM GSH, 35uM SDS, pH 5.8, VAPOR DIFFUSION, SITTING DROP, temperature 277K