6PN6

Structure of rat neuronal nitric oxide synthase heme domain in complex with 7-(3-(Aminomethyl)-4-(pyridin-3-ylmethoxy)phenyl)-4-methylquinolin-2-amine

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL9-2
Synchrotron site	SSRL
Beamline	BL9-2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2018-01-14
Detector	DECTRIS PILATUS 300K
Wavelength(s)	0.9795
Spacegroup name	P 21 21 21
Unit cell lengths	51.553, 111.173, 164.337
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	39.017 - 1.843
R-factor	0.2079
Rwork	0.206
R-free	0.24790
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	1om4
RMSD bond length	0.008
RMSD bond angle	0.939
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	REFMAC
Refinement software	PHENIX ((1.11.1-2575_1496: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	60.000	1.900
High resolution limit [Å]	1.840	1.840
Rmerge	0.114	4.171
Rpim	0.035	1.917
Number of reflections	82147	3997
<I/σ(I)>	10.4	0.4
Completeness [%]	99.4	90.3
Redundancy	10.6	5.4
CC(1/2)	1.000	0.437

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	5.8	277	20-24% PEG3350, 0.1M MES 0.14-0.20M AMMONIUM ACETATE, 10% ETHYLENE GLYCOL, 30uM SDS, 5 mM GSH