5AD6

Structure of rat neuronal nitric oxide synthase heme domain in complex with 7-((3-(Dimethylamino)methyl)phenoxy)methyl)quinolin-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	2014-06-22
Detector	ADSC QUANTUM 315r
Spacegroup name	P 21 21 21
Unit cell lengths	51.760, 111.670, 164.850
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	39.165 - 2.005
R-factor	0.1953
Rwork	0.192
R-free	0.25110
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.008
RMSD bond angle	1.236
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	REFMAC
Refinement software	PHENIX ((PHENIX.REFINE))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	2.080
High resolution limit [Å]	2.010	2.010
Rmerge	0.260	1.500
Number of reflections	65044
<I/σ(I)>	9.3	0.9
Completeness [%]	99.5	99.5
Redundancy	8.6	4.9

Crystallization Conditions

crystal ID	method	pH	temperature	details
1		5.8		20-24% PEG3350, 0.1M MES 0.14-0.20M AMMONIUM ACETATE, 10% ETHYLENE GLYCOL, 30UM SDS 5 MM GSH, pH 5.8