8FGK

Structure of human neuronal nitric oxide synthase R354A/G357D mutant heme domain in complex with 6-(5-(2-(diethylamino)ethyl)-2,3-difluorophenethyl)-4-methylpyridin-2-amine

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 5.0.2
Synchrotron site	ALS
Beamline	5.0.2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2021-10-10
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.98453
Spacegroup name	P 1 21 1
Unit cell lengths	51.527, 117.768, 162.867
Unit cell angles	90.00, 90.07, 90.00

Refinement procedure

Resolution	49.144 - 2.250
R-factor	0.202
Rwork	0.199
R-free	0.26500
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	7ts7
RMSD bond length	0.009
RMSD bond angle	1.030
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]	49.240	2.290
High resolution limit [Å]	2.250	2.250
Rmerge	0.174	2.578
Rmeas	0.196	2.903
Rpim	0.090	1.319
Total number of observations	427240	20919
Number of reflections	93422	4538
<I/σ(I)>	5.9	0.7
Completeness [%]	100.0
Redundancy	4.6	4.6
CC(1/2)	0.995	0.367

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.2	277	8% PEG3350 35mM citric acid 65mM Bis-Tris-Propane 10% glycerol 5mM TCEP