9Q4Q

Structure of rat neuronal nitric oxide synthase R349A mutant heme domain bound with 6-((2,3-difluoro-5-(2-(methylamino)ethyl)phenoxy)methyl)-4-methylpyridin-2-amine

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	2022-09-09
Detector	DECTRIS PILATUS 6M
Wavelength(s)	1.000
Spacegroup name	C 2 2 21
Unit cell lengths	48.691, 114.352, 164.171
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	46.916 - 2.010
R-factor	0.2256
Rwork	0.222
R-free	0.28470
Structure solution method	FOURIER SYNTHESIS
RMSD bond length	0.008
RMSD bond angle	1.013
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]	46.920	2.060
High resolution limit [Å]	2.010	2.010
Rmerge	0.130	4.369
Rmeas	0.143	4.807
Rpim	0.059	1.979
Total number of observations	178149
Number of reflections	30876	2256
<I/σ(I)>	5.2
Completeness [%]	99.5	99.4
Redundancy	5.8	5.8
CC(1/2)	0.997	0.438

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