9MWF

Structure of rat neuronal nitric oxide synthase R349A mutant heme domain bound with N-(4-(2-((3-(isoxazole-3-carboximidamido)benzyl)amino)ethyl)phenyl)isoxazole-3-carboximidamide

This is a non-PDB format compatible entry.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL12-2
Synchrotron site	SSRL
Beamline	BL12-2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2024-05-15
Detector	DECTRIS PILATUS 6M
Wavelength(s)	1.00004
Spacegroup name	C 2 2 21
Unit cell lengths	48.792, 114.190, 164.548
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	44.868 - 2.070
R-factor	0.2177
Rwork	0.215
R-free	0.27530
Structure solution method	FOURIER SYNTHESIS
RMSD bond length	0.008
RMSD bond angle	1.132
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]	46.910	2.130
High resolution limit [Å]	2.070	2.070
Rmerge	0.196	6.466
Rmeas	0.205	6.825
Rpim	0.061	2.131
Total number of observations	314519
Number of reflections	28486	2170
<I/σ(I)>	6.8
Completeness [%]	99.8	99.8
Redundancy	11	9.7
CC(1/2)	0.998	0.453

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