9CVN

Structure of rat neuronal nitric oxide synthase bound with 6-(2,3-difluoro-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	SSRL BEAMLINE BL12-2
Synchrotron site	SSRL
Beamline	BL12-2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2022-11-13
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.979
Spacegroup name	C 2 2 21
Unit cell lengths	49.010, 113.845, 164.367
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	39.480 - 1.850
R-factor	0.2181
Rwork	0.216
R-free	0.25640
Structure solution method	FOURIER SYNTHESIS
RMSD bond length	0.008
RMSD bond angle	1.044
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]	39.480	1.890
High resolution limit [Å]	1.850	1.850
Rmerge	0.090	6.526
Rmeas	0.096	7.248
Rpim	0.032	3.087
Total number of observations	268272	11908
Number of reflections	39793	2297
<I/σ(I)>	6.5	0.1
Completeness [%]	99.5
Redundancy	6.7	5.2
CC(1/2)	0.996	0.375

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