9MWD

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

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	48.811, 113.705, 162.802
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	43.242 - 1.940
R-factor	0.2092
Rwork	0.206
R-free	0.25900
Structure solution method	FOURIER SYNTHESIS
RMSD bond length	0.008
RMSD bond angle	1.317
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]	46.610	1.990
High resolution limit [Å]	1.940	1.940
Rmerge	0.051	4.461
Rmeas	0.056	5.008
Rpim	0.024	2.224
Total number of observations	186306
Number of reflections	33554	2052
<I/σ(I)>	14.1
Completeness [%]	98.7	92.2
Redundancy	5.6	4.6
CC(1/2)	0.999	0.359

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