9C1Y

Structure of human neuronal nitric oxide synthase R354A/G357D mutant heme domain in complex with 7-((3-(((4-(6-aminopyridin-2-yl)butyl)amino)methyl)phenoxy)methyl)quinolin-2-amine

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 8.2.2
Synchrotron site	ALS
Beamline	8.2.2
Temperature [K]	100
Detector technology	CCD
Collection date	2022-10-14
Detector	ADSC QUANTUM 315
Wavelength(s)	1.000
Spacegroup name	P 1 21 1
Unit cell lengths	51.973, 164.131, 118.630
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	49.680 - 2.300
R-factor	0.1976
Rwork	0.194
R-free	0.26260
Structure solution method	FOURIER SYNTHESIS
RMSD bond length	0.007
RMSD bond angle	0.954
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	REFMAC
Refinement software	PHENIX ((1.11.1_2575: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	49.680	2.340
High resolution limit [Å]	2.300	2.300
Rmerge	0.285	3.353
Rmeas	0.317	3.734
Rpim	0.137	1.615
Total number of observations	426264	21373
Number of reflections	87987	4503
<I/σ(I)>	4.9	0.7
Completeness [%]	99.9
Redundancy	4.8	4.7
CC(1/2)	0.985	0.286

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