8FGV

Structure of rat neuronal nitric oxide synthase H692F mutant heme domain in complex with 6-(5-(2-(dimethylamino)ethyl)-2,3-difluorophenethyl)-4-methoxypyridin-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	2021-07-26
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.9795
Spacegroup name	P 21 21 21
Unit cell lengths	52.143, 112.410, 164.711
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	38.665 - 1.848
R-factor	0.2028
Rwork	0.201
R-free	0.24580
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	1om4
RMSD bond length	0.008
RMSD bond angle	0.953
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]	39.270	1.880
High resolution limit [Å]	1.848	1.850
Rmerge	0.156	5.331
Rmeas	0.163	5.838
Rpim	0.048	2.351
Number of reflections	83747	4256
<I/σ(I)>	10.6
Completeness [%]	99.6	96.8
Redundancy	11.4	5.8
CC(1/2)	0.999	0.436

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