8FGC

Structure of rat neuronal nitric oxide synthase heme domain in complex with 6-(5-(2-aminoethyl)-2,3-difluorophenethyl)-4-methylpyridin-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	2021-11-03
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.9795
Spacegroup name	P 21 21 21
Unit cell lengths	52.098, 111.356, 164.401
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	39.056 - 1.779
R-factor	0.1916
Rwork	0.190
R-free	0.22630
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	1om4
RMSD bond length	0.007
RMSD bond angle	0.979
Data reduction software	XDS
Data scaling software	Aimless (0.2.8)
Phasing software	REFMAC
Refinement software	PHENIX (1.11.1_2575)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	39.060	1.810
High resolution limit [Å]	1.779	1.780
Rmerge	0.171	6.007
Rmeas	0.180	6.617
Rpim	0.053	2.733
Number of reflections	92683	4368
<I/σ(I)>	8.6
Completeness [%]	99.8	96.2
Redundancy	10.8	5.6
CC(1/2)	0.997	0.316

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.8	277	20-24% PEG3350, 0.1M MES 0.14-0.20M AMMONIUM ACETATE, 10% ETHYLENE GLYCOL, 30uM SDS, 5 mM GSH