3JT5

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

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL9-1
Synchrotron site	SSRL
Beamline	BL9-1
Temperature [K]	100
Detector technology	CCD
Collection date	2009-04-22
Detector	ADSC QUANTUM 315
Wavelength(s)	0.800
Spacegroup name	P 21 21 21
Unit cell lengths	52.020, 111.172, 164.374
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	35.720 - 2.100
R-factor	0.17627
Rwork	0.174
R-free	0.20994
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	1om4
RMSD bond length	0.013
RMSD bond angle	1.387
Data reduction software	HKL-2000
Data scaling software	SCALEPACK
Phasing software	CNS
Refinement software	REFMAC (5.5.0089)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	2.140
High resolution limit [Å]	2.100	2.100
Rmerge	0.078	0.638
Number of reflections	56333
<I/σ(I)>	7.9	3.2
Completeness [%]	99.9	100
Redundancy	8.1

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