9CVK

Structure of rat neuronal nitric oxide synthase R349A mutant heme domain bound with 6-(3-chloro-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	2022-09-15
Detector	ADSC QUANTUM 315
Wavelength(s)	1.000
Spacegroup name	C 2 2 21
Unit cell lengths	48.737, 113.321, 163.105
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	46.530 - 1.901
R-factor	0.2216
Rwork	0.219
R-free	0.27370
Structure solution method	FOURIER SYNTHESIS
RMSD bond length	0.006
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]	46.530	1.940
High resolution limit [Å]	1.900	1.900
Rmerge	0.100	6.546
Rmeas	0.106	7.146
Rpim	0.034	2.832
Total number of observations	289665	13799
Number of reflections	35691	2254
<I/σ(I)>	8.3	0.4
Completeness [%]	99.0
Redundancy	8.1	6.1
CC(1/2)	0.998	0.322

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