8FGE

Structure of rat neuronal nitric oxide synthase R349A mutant heme domain in complex with 4-(difluoromethyl)-6-(5-(2-(dimethylamino)ethyl)-2,3-difluorophenethyl)pyridin-2-amine dihydrochloride

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 8.2.1
Synchrotron site	ALS
Beamline	8.2.1
Temperature [K]	100
Detector technology	CCD
Collection date	2022-06-10
Detector	ADSC QUANTUM 315r
Wavelength(s)	1.000
Spacegroup name	C 2 2 21
Unit cell lengths	48.953, 113.846, 163.630
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	46.726 - 1.890
R-factor	0.2109
Rwork	0.209
R-free	0.24820
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	7ts9
RMSD bond length	0.007
RMSD bond angle	0.979
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	REFMAC
Refinement software	PHENIX (Jan 10, 2022)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	46.730	1.920
High resolution limit [Å]	1.880	1.880
Rmerge	0.128	6.356
Rmeas	0.134	6.637
Rpim	0.039	1.896
Number of reflections	37540	2347
<I/σ(I)>	10
Completeness [%]	100.0	99.3
Redundancy	11.9	12.1
CC(1/2)	0.999	0.641

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