8FGA

Structure of rat neuronal nitric oxide synthase heme domain in complex with 6-(5-(2-(dimethylamino)ethyl)-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	2020-12-03
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.9795
Spacegroup name	P 21 21 21
Unit cell lengths	51.984, 111.159, 164.702
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	39.067 - 1.895
R-factor	0.1852
Rwork	0.183
R-free	0.22000
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	1om4
RMSD bond length	0.007
RMSD bond angle	0.923
Data reduction software	XDS
Data scaling software	Aimless (0.2.8)
Phasing software	REFMAC
Refinement software	PHENIX (1.11.1-2575_1496)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	39.067	39.060	1.930
High resolution limit [Å]	1.895	9.470	1.895
Rmerge	0.200	0.054	4.655
Rmeas	0.208	0.057	4.923
Rpim	0.054	0.015	1.538
Number of reflections	76612	724	4247
<I/σ(I)>	7.7
Completeness [%]	99.6	98.8	94.1
Redundancy	14.5	14.1	8.5
CC(1/2)	0.998	0.999	0.646

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