3JT4

Structure of neuronal nitric oxide synthase heme domain complexed with N~5~-[(3-(ethylsulfanyl)propanimidoyl]-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	2008-07-27
Detector	MARMOSAIC 325 mm CCD
Wavelength(s)	0.979
Spacegroup name	P 21 21 21
Unit cell lengths	52.026, 111.185, 164.301
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	37.720 - 1.800
R-factor	0.20074
Rwork	0.199
R-free	0.23137
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	1om4
RMSD bond length	0.013
RMSD bond angle	1.371
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]	40.000	1.830
High resolution limit [Å]	1.800	1.800
Rmerge	0.074	0.466
Number of reflections	87410
<I/σ(I)>	12.9	2
Completeness [%]	97.9	86.2
Redundancy	5.5	3.2

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