9Q4S

Structure of rat neuronal nitric oxide synthase R349A mutant heme domain bound with 6-((5-(2-(azetidin-1-yl)ethyl)-2,3-difluorophenxy)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 8.2.1
Synchrotron site	ALS
Beamline	8.2.1
Temperature [K]	100
Detector technology	CCD
Collection date	2023-06-29
Detector	ADSC QUANTUM 315
Wavelength(s)	1.000
Spacegroup name	C 2 2 21
Unit cell lengths	49.158, 114.703, 164.929
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	47.080 - 2.150
R-factor	0.2285
Rwork	0.225
R-free	0.29380
Structure solution method	FOURIER SYNTHESIS
RMSD bond length	0.008
RMSD bond angle	1.166
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]	47.080	2.220
High resolution limit [Å]	2.150	2.150
Rmerge	0.236	4.673
Rmeas	0.269	5.399
Rpim	0.128	2.666
Total number of observations	108042
Number of reflections	25804	2136
<I/σ(I)>	4.7
Completeness [%]	99.7	97.5
Redundancy	4.2	3.9
CC(1/2)	0.994	0.267

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	5.8	277	20-24% PEG3350, 0.1M MES 0.14-0.20M AMMONIUM ACETATE, 10% ETHYLENE GLYCOL, 30uM SDS, 5 mM GSH