3JT3

Structure of neuronal nitric oxide synthase heme domain complexed with N~5~-[2-(methylsulfanyl)ethanimidoyl]-L-ornithine

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	2009-02-16
Detector	MARMOSAIC 325 mm CCD
Wavelength(s)	1.000
Spacegroup name	P 21 21 21
Unit cell lengths	51.550, 111.110, 164.280
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	39.010 - 2.150
R-factor	0.19679
Rwork	0.194
R-free	0.24768
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	1om4
RMSD bond length	0.014
RMSD bond angle	1.641
Data reduction software	HKL-2000
Data scaling software	SCALEPACK
Phasing software	CNS
Refinement software	REFMAC (5.4.0069)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	2.190
High resolution limit [Å]	2.150	2.150
Rmerge	0.054	0.550
Number of reflections	50880
<I/σ(I)>	10.4	2.2
Completeness [%]	97.1	86.6
Redundancy	4.4	3.8

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	5.8	278	PEG3350, MES, ammonium acetate, SDS, GSH, pH 5.8, VAPOR DIFFUSION, SITTING DROP, temperature 278K