9MWJ

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 BL9-2
Synchrotron site	SSRL
Beamline	BL9-2
Temperature [K]	100
Detector technology	CCD
Collection date	2023-08-12
Detector	ADSC QUANTUM 315
Wavelength(s)	0.97946
Spacegroup name	C 2 2 21
Unit cell lengths	48.993, 113.998, 164.544
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	39.522 - 1.980
R-factor	0.2258
Rwork	0.223
R-free	0.27890
Structure solution method	FOURIER SYNTHESIS
RMSD bond length	0.008
RMSD bond angle	1.052
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]	39.522	2.030
High resolution limit [Å]	1.980	1.980
Rmerge	0.065	7.290
Rmeas	0.070	7.896
Rpim	0.025	2.978
Total number of observations		14870
Number of reflections	32276	2194
<I/σ(I)>	14.8	0.4
Completeness [%]	99.0
Redundancy	7.4	6.8
CC(1/2)	0.999	0.322

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