5ADD

Structure of rat neuronal nitric oxide synthase d597n m336v mutant heme domain in complex with 7-((3-(methylamino)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	2015-03-14
Detector	ADSC QUANTUM 315r
Spacegroup name	P 21 21 21
Unit cell lengths	51.830, 110.840, 165.090
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	40.811 - 2.100
R-factor	0.1892
Rwork	0.187
R-free	0.23070
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.008
RMSD bond angle	1.144
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	0.100	1.180
Number of reflections	56311
<I/σ(I)>	7.5	1
Completeness [%]	99.7	99.9
Redundancy	3.9	3.9

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