9CVR

Structure of rat neuronal nitric oxide synthase R349A mutant heme domain bound with 6-(2,3-difluoro-5-(2-(methylamino)ethyl)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 5.0.2
Synchrotron site	ALS
Beamline	5.0.2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2023-03-21
Detector	DECTRIS PILATUS 6M
Wavelength(s)	1.000
Spacegroup name	C 2 2 21
Unit cell lengths	48.410, 112.831, 162.622
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	44.490 - 1.870
R-factor	0.2334
Rwork	0.232
R-free	0.26000
Structure solution method	FOURIER SYNTHESIS
RMSD bond length	0.006
RMSD bond angle	0.927
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	REFMAC
Refinement software	PHENIX ((1.20.1_4487: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	44.490	1.910
High resolution limit [Å]	1.870	1.870
Rmerge	0.143	8.244
Rmeas	0.150	8.637
Rpim	0.045	2.528
Total number of observations	423131	26149
Number of reflections	37012	2376
<I/σ(I)>	9.7	0.5
Completeness [%]	99.5
Redundancy	11.4	11
CC(1/2)	0.996	0.756

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