5ADC

Structure of rat neuronal nitric oxide synthase heme domain in complex with 7-(((5-((Methylamino)methyl)pyridin-3-yl)oxy)methyl) quinolin-2-amine

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL14-1
Synchrotron site	SSRL
Beamline	BL14-1
Temperature [K]	100
Detector technology	CCD
Collection date	2014-12-17
Detector	MARRESEARCH MAR324
Spacegroup name	P 21 21 21
Unit cell lengths	51.780, 110.900, 164.720
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	66.121 - 2.100
R-factor	0.2017
Rwork	0.199
R-free	0.25290
Structure solution method	OTHER
Starting model (for MR)	NONE
RMSD bond length	0.008
RMSD bond angle	1.121
Data reduction software	MOSFLM
Data scaling software	Aimless
Phasing software	REFMAC
Refinement software	PHENIX ((PHENIX.REFINE))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	2.190
High resolution limit [Å]	2.100	2.100
Rmerge	0.130	1.500
Number of reflections	53918
<I/σ(I)>	5.9	0.8
Completeness [%]	96.1	98.3
Redundancy	4.2	4.1

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