9CVO

Structure of rat neuronal nitric oxide synthase R349A mutant heme domain bound with 6-(5-((dimethylamino)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	2022-09-17
Detector	ADSC QUANTUM 315
Wavelength(s)	1.000
Spacegroup name	C 2 2 21
Unit cell lengths	48.764, 113.015, 163.145
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	46.450 - 2.081
R-factor	0.2252
Rwork	0.222
R-free	0.28490
Structure solution method	FOURIER SYNTHESIS
RMSD bond length	0.008
RMSD bond angle	0.998
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]	46.450	2.140
High resolution limit [Å]	2.080	2.080
Rmerge	0.198	5.342
Rmeas	0.209	5.930
Rpim	0.067	2.530
Total number of observations	237523	11581
Number of reflections	27563	2113
<I/σ(I)>	6.3	0.7
Completeness [%]	99.9
Redundancy	8.6	5.5
CC(1/2)	0.982	0.243

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	5.8	278	20-24% PEG3350, 0.1M MES 0.14-0.20M AMMONIUM ACETATE, 10% ETHYLENE GLYCOL, 30uM SDS, 5 mM GSH