9CVL

Structure of rat neuronal nitric oxide synthase R349A mutant heme domain bound with 6-(3-chloro-5-((dimethylamino)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	2022-07-18
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.979
Spacegroup name	C 2 2 21
Unit cell lengths	48.787, 114.049, 164.444
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	39.520 - 1.920
R-factor	0.2582
Rwork	0.256
R-free	0.29910
Structure solution method	FOURIER SYNTHESIS
RMSD bond length	0.007
RMSD bond angle	0.950
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]	39.520	1.970
High resolution limit [Å]	1.920	1.920
Rmerge	0.190	8.523
Rmeas	0.199	8.976
Rpim	0.059	2.776
Total number of observations	396814	25268
Number of reflections	35583	2367
<I/σ(I)>	6.6	0.3
Completeness [%]	99.9
Redundancy	11.2	10.7
CC(1/2)	0.997	0.449

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