9CVU

Structure of human neuronal nitric oxide synthase R354A/G357D mutant heme domain bound with 4-methyl-6-(3-((methylamino)methyl)-5-(trifluoromethyl)phenyl)pyridin-2-amine dihydrochloride

This is a non-PDB format compatible entry.

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	2023-03-24
Detector	DECTRIS PILATUS 6M
Wavelength(s)	1.000
Spacegroup name	P 1 21 1
Unit cell lengths	117.330, 51.467, 163.223
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	49.080 - 1.940
R-factor	0.1911
Rwork	0.189
R-free	0.23280
Structure solution method	FOURIER SYNTHESIS
RMSD bond length	0.007
RMSD bond angle	0.968
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]	49.080	1.970
High resolution limit [Å]	1.940	1.940
Rmerge	0.183	4.015
Rmeas	0.204	4.575
Rpim	0.090	2.139
Total number of observations	699839	25981
Number of reflections	145729	6664
<I/σ(I)>	3.6	0.3
Completeness [%]	99.6
Redundancy	4.8	3.9
CC(1/2)	0.991	0.158

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