9CVI

Structure of rat neuronal nitric oxide synthase R349A mutant heme domain bound with 4-methyl-6-(3-((methylamino)methyl)phenyl)pyridin-2-amine dihydrochloride

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	2021-10-08
Detector	ADSC QUANTUM 315
Wavelength(s)	1.000
Spacegroup name	C 2 2 21
Unit cell lengths	48.545, 114.161, 163.961
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	46.840 - 2.030
R-factor	0.2371
Rwork	0.234
R-free	0.29730
Structure solution method	FOURIER SYNTHESIS
RMSD bond length	0.008
RMSD bond angle	1.081
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]	46.840	2.080
High resolution limit [Å]	2.030	2.030
Rmerge	0.141	4.729
Rmeas	0.157	5.194
Rpim	0.068	2.128
Total number of observations	163416	12502
Number of reflections	29446	2158
<I/σ(I)>	5.9	0.5
Completeness [%]	98.4
Redundancy	5.5	5.8
CC(1/2)	0.996	0.344

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