3RQK

Structure of the neuronal nitric oxide synthase heme domain in complex with 4-methyl-6-{[(3R,4R)-4-(2-{[(1R,2S)-2-(3-methylphenyl)cyclopropyl]amino}ethoxy)pyrrolidin-3-yl]methyl}pyridin-2-amine and its isomer

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	2010-05-15
Detector	ADSC QUANTUM 315
Wavelength(s)	0.97946
Spacegroup name	P 21 21 21
Unit cell lengths	51.955, 111.529, 164.390
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	49.890 - 2.210
R-factor	0.20352
Rwork	0.201
R-free	0.25782
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	1om4
RMSD bond length	0.015
RMSD bond angle	1.535
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	2.240
High resolution limit [Å]	2.200	2.200
Rmerge	0.076	0.540
Number of reflections	47658
<I/σ(I)>	25.6	2.1
Completeness [%]	97.9	97.5
Redundancy	3.8	3.7

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	5.8	278	22-24% PEG3350, 0.1M MES, 0.14M Ammonium acetate, 5mM GSH, 35uM SDS, 10% ethylene glycol, pH 5.8, VAPOR DIFFUSION, SITTING DROP, temperature 278K