9MYY

Structure of rat neuronal nitric oxide synthase R349A mutant heme domain bound with 2-(2-amino-6-fluoro-4-methylquinolin-7-yl)-5-(aminomethyl)phenol

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	PIXEL
Collection date	2024-05-08
Detector	DECTRIS PILATUS 6M
Wavelength(s)	1.000
Spacegroup name	C 2 2 21
Unit cell lengths	48.622, 113.230, 162.892
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	39.171 - 1.830
R-factor	0.2158
Rwork	0.213
R-free	0.25690
Structure solution method	FOURIER SYNTHESIS
RMSD bond length	0.006
RMSD bond angle	0.956
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]	46.490	1.870
High resolution limit [Å]	1.830	1.830
Rmerge	0.058	5.748
Rmeas	0.064	6.294
Rpim	0.025	2.536
Total number of observations	261696
Number of reflections	40073	2489
<I/σ(I)>	12.1
Completeness [%]	99.6	99.4
Redundancy	6.5	6
CC(1/2)	1.000	0.365

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