3NLJ

Structure of neuronal nitric oxide synthase D597N/M336V/Y706A triple mutant heme domain complexed with 6-{{(3'R,4'R)-3'-[2"-(3'''-fluorophenethylamino)ethoxy] pyrrolidin-4'-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	2009-03-27
Detector	ADSC QUANTUM 315r
Wavelength(s)	1.0
Spacegroup name	P 21 21 21
Unit cell lengths	51.802, 111.098, 163.871
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	40.970 - 2.200
R-factor	0.20439
Rwork	0.201
R-free	0.26823
Structure solution method	FOURIER SYNTHESIS
RMSD bond length	0.014
RMSD bond angle	1.546
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	CNS
Refinement software	REFMAC (5.5.0089)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	2.240
High resolution limit [Å]	2.200	2.200
Rmerge	0.066	0.625
Number of reflections	48289
<I/σ(I)>	21.4	1.9
Completeness [%]	98.7	92
Redundancy	3.9	3.5

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	5.8	278	20-24% PEG 3350, 0.1M MES, 0.1-0.14M ammonium acetate, 35uM SDS, 5mM GSH, pH 5.8, VAPOR DIFFUSION, SITTING DROP, temperature 278K