4IMS

Structure of rat neuronal nitric oxide synthase heme domain in complex with 6,6'-((5-(3-aminopropyl)-1,3-phenylene)bis(ethane-2,1-diyl))bis(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	2012-02-20
Detector	ADSC QUANTUM 315
Wavelength(s)	1.127
Spacegroup name	P 21 21 21
Unit cell lengths	51.845, 110.418, 164.106
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	50.000 - 2.150
R-factor	0.18588
Rwork	0.183
R-free	0.23508
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	1om4
RMSD bond length	0.012
RMSD bond angle	2.050
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	2.190
High resolution limit [Å]	2.150	2.150
Rmerge	0.093	0.632
Number of reflections	52114
<I/σ(I)>	18	2
Completeness [%]	99.5
Redundancy	3.5	3.6

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	5.8	278	20-24% PEG3350 0.1 M MES 200 mM ammonium acetate 10% ethylene glycol 5 mM GSH 35 uM SDS, pH 5.8, VAPOR DIFFUSION, SITTING DROP, temperature 278K