9MWK

Structure of rat neuronal nitric oxide synthase R349A mutant heme domain bound with N-(3-(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	SSRL BEAMLINE BL12-2
Synchrotron site	SSRL
Beamline	BL12-2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2024-04-09
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.97946
Spacegroup name	C 2 2 21
Unit cell lengths	48.541, 114.935, 164.917
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	39.724 - 1.997
R-factor	0.2095
Rwork	0.207
R-free	0.25470
Structure solution method	FOURIER SYNTHESIS
RMSD bond length	0.007
RMSD bond angle	1.032
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]	39.724	2.050
High resolution limit [Å]	1.997	2.000
Rmerge	0.141	5.790
Rmeas	0.148	6.337
Rpim	0.043	2.538
Total number of observations		13661
Number of reflections	31791	2256
<I/σ(I)>	8.3	0.3
Completeness [%]	99.7
Redundancy	11.2	6.1
CC(1/2)	0.997	0.443

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