9CVY

Structure of human neuronal nitric oxide synthase R354A/G357D mutant heme domain bound with 6-(2,3-difluoro-5-((methylamino)methyl)phenyl)-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	2022-10-17
Detector	ADSC QUANTUM 315
Wavelength(s)	1.000
Spacegroup name	P 1 21 1
Unit cell lengths	52.243, 164.441, 118.642
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	48.107 - 2.391
R-factor	0.212
Rwork	0.209
R-free	0.27620
Structure solution method	FOURIER SYNTHESIS
RMSD bond length	0.009
RMSD bond angle	1.115
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]	48.110	2.440
High resolution limit [Å]	2.390	2.390
Rmerge	0.390	3.516
Rmeas	0.438	4.076
Rpim	0.195	2.008
Total number of observations	375114	13595
Number of reflections	78289	3829
<I/σ(I)>	3	0.3
Completeness [%]	99.1
Redundancy	4.8	3.6
CC(1/2)	0.953	0.114

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