9Q61

Structure of rat neuronal nitric oxide synthase R349A mutant heme domain bound with 6-((5-(2-(ethyl(methyl)amino)ethyl)-2,3-difluorophenxy)methyl)-4-methylphridin-2-amine

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	2023-12-18
Detector	ADSC QUANTUM 315
Wavelength(s)	1.000
Spacegroup name	C 2 2 21
Unit cell lengths	48.608, 113.624, 163.383
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	44.690 - 2.130
R-factor	0.2096
Rwork	0.206
R-free	0.27340
Structure solution method	FOURIER SYNTHESIS
RMSD bond length	0.008
RMSD bond angle	1.025
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]	46.640	2.190
High resolution limit [Å]	2.130	2.130
Rmerge	0.078	4.460
Rmeas	0.084	4.945
Rpim	0.031	2.077
Total number of observations	184018
Number of reflections	25642	1999
<I/σ(I)>	13.8
Completeness [%]	99.4	96.7
Redundancy	7.2	5.3
CC(1/2)	0.999	0.383

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	5.8	277	20-24% PEG3350, 0.1 M MES, 0.14-0.20 M ammonium acetate, 10% ethylene glycol, 30 uM SDS, 5 mM GSH