6PN3

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

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL12-2
Synchrotron site	SSRL
Beamline	BL12-2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2018-03-29
Detector	DECTRIS PILATUS 6M-F
Wavelength(s)	0.979
Spacegroup name	P 21 21 21
Unit cell lengths	52.121, 111.081, 164.739
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	39.049 - 1.800
R-factor	0.1827
Rwork	0.181
R-free	0.21730
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	1om4
RMSD bond length	0.007
RMSD bond angle	1.126
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	1.850
High resolution limit [Å]	1.800	1.800
Rmerge	0.081	3.575
Rpim	0.036	1.607
Number of reflections	89602	4398
<I/σ(I)>	12	0.4
Completeness [%]	99.8	97.2
Redundancy	5.9	5.8
CC(1/2)	0.854	0.354

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