9CVP

Structure of rat neuronal nitric oxide synthase R349A mutant bound with 6-(2,3-difluoro-5-(((2-fluoroethyl)amino)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	2022-09-17
Detector	ADSC QUANTUM 315
Wavelength(s)	1.000
Spacegroup name	C 2 2 21
Unit cell lengths	48.781, 113.364, 164.030
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	46.629 - 1.970
R-factor	0.2313
Rwork	0.228
R-free	0.28810
Structure solution method	FOURIER SYNTHESIS
RMSD bond length	0.008
RMSD bond angle	1.096
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]	46.630	2.020
High resolution limit [Å]	1.970	1.970
Rmerge	0.116	7.128
Rmeas	0.128	7.810
Rpim	0.052	3.155
Total number of observations	189140	13333
Number of reflections	32396	2232
<I/σ(I)>	9	0.4
Completeness [%]	99.2
Redundancy	5.8	6
CC(1/2)	0.999	0.321

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