9Q4I

Structure of human neuronal nitric oxide synthase R354A/G357D mutant heme domain bound with 6-((5-(2-(ethyl(methyl)amino)ethyl)-2,3-difluorophenxy)methyl)-4-methylphridin-2-amine

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	2023-11-03
Detector	ADSC QUANTUM 315
Wavelength(s)	1.000
Spacegroup name	P 1 21 1
Unit cell lengths	51.977, 163.275, 117.587
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	47.540 - 2.090
R-factor	0.1878
Rwork	0.185
R-free	0.23740
Structure solution method	FOURIER SYNTHESIS
RMSD bond length	0.007
RMSD bond angle	0.955
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]	49.530	2.130
High resolution limit [Å]	2.090	2.090
Rmerge	0.143	1.903
Rmeas	0.160	2.277
Rpim	0.071	1.198
Total number of observations	542126
Number of reflections	113797	4796
<I/σ(I)>	5.9
Completeness [%]	98.4	84.9
Redundancy	4.8	3.1
CC(1/2)	0.995	0.230

Crystallization Conditions

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