9MYX

Structure of rat neuronal nitric oxide synthase R349A mutant heme domain bound with 7-(3-aminomethyl)phenyl-6-fluoro-4-methylquinoin-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	2022-04-22
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.97946
Spacegroup name	C 2 2 21
Unit cell lengths	48.900, 114.810, 164.786
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	39.687 - 1.821
R-factor	0.2278
Rwork	0.225
R-free	0.28070
Structure solution method	FOURIER SYNTHESIS
RMSD bond length	0.007
RMSD bond angle	1.008
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]	39.690	1.860
High resolution limit [Å]	1.820	1.820
Rmerge	0.135	3.755
Rmeas	0.142	4.218
Rpim	0.043	1.886
Total number of observations	454055
Number of reflections	42108	2360
<I/σ(I)>	8
Completeness [%]	99.7	95.8
Redundancy	10.8	4.9
CC(1/2)	0.998	0.213

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