9CW3

Structure of human neuronal nitric oxide synthase R354A/G357D mutant heme domain bound with 6-(5-((4,4-difluoropiperidin-1-yl)methyl)-2,3-difluorophenyl)-4-methylpyridin-2-amine dihydrochloride

This is a non-PDB format compatible entry.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 8.2.1
Synchrotron site	ALS
Beamline	8.2.1
Temperature [K]	100
Detector technology	CCD
Collection date	2022-12-18
Detector	ADSC QUANTUM 315
Wavelength(s)	1.000
Spacegroup name	P 1 21 1
Unit cell lengths	118.462, 52.052, 164.763
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	49.630 - 2.190
R-factor	0.1961
Rwork	0.193
R-free	0.25100
Structure solution method	FOURIER SYNTHESIS
RMSD bond length	0.008
RMSD bond angle	0.952
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]	49.630	2.230
High resolution limit [Å]	2.190	2.190
Rmerge	0.556	9.221
Rmeas	0.585	9.814
Rpim	0.181	3.292
Total number of observations	1069191	38235
Number of reflections	104426	5066
<I/σ(I)>	5.2	0.5
Completeness [%]	99.9
Redundancy	10.2	7.5
CC(1/2)	0.985	0.205

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.2	278	8% PEG3350, 35 mM citric acid, 65 mM Bis-Tris propane, 10% glycerol, 5 mM TCEP