9Q4V

Structure of rat neuronal nitric oxide synthase R349A mutant heme domain bound with 6-((2,3-difluoro-5-(2-(4-fluoropiperidin-1-yl)ethyl)phenoxy)methyl)-4-methylpyridin-2-amine

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	2023-06-29
Detector	ADSC QUANTUM 315
Wavelength(s)	1.000
Spacegroup name	C 2 2 21
Unit cell lengths	49.013, 114.137, 164.281
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	46.867 - 2.140
R-factor	0.2266
Rwork	0.223
R-free	0.28420
Structure solution method	FOURIER SYNTHESIS
RMSD bond length	0.008
RMSD bond angle	1.121
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]	46.870	2.200
High resolution limit [Å]	2.140	2.140
Rmerge	0.204	9.999
Rmeas	0.226	13.343
Rpim	0.096	5.470
Total number of observations	140306
Number of reflections	25861	2079
<I/σ(I)>	5.3
Completeness [%]	99.8
Redundancy	5.4	5.7
CC(1/2)	0.997	0.355

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