9MZ0

Structure of rat neuronal nitric oxide synthase R349A mutant heme domain bound 7-(3-(aminomethyl)-4-(cyclopropylmethoxy)phenyl)-6-fluoro-4-methylquinolin-2-amine

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	2024-06-03
Detector	DECTRIS PILATUS 6M
Wavelength(s)	1.000
Spacegroup name	C 2 2 21
Unit cell lengths	49.110, 114.089, 163.954
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	46.824 - 1.940
R-factor	0.2274
Rwork	0.225
R-free	0.27420
Structure solution method	FOURIER SYNTHESIS
RMSD bond length	0.007
RMSD bond angle	1.036
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]	46.824	1.980
High resolution limit [Å]	1.940	1.940
Rmerge	0.219	8.076
Rmeas	0.229	8.435
Rpim	0.064	2.413
Number of reflections	34664	2268
<I/σ(I)>	6.6
Completeness [%]	100.0	99.5
Redundancy	12.8	12.2
CC(1/2)	0.997	0.376

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	5.8	277	20-24% PEG3350, 0.1M MES 0.14-0.20M AMMONIUM ACETATE, 10% ETHYLENE GLYCOL, 30uM SDS, 5 mM GSH