9MWB

Structure of human neuronal nitric oxide synthase R354A/G357D 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 8.3.1
Synchrotron site	ALS
Beamline	8.3.1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2023-06-07
Detector	DECTRIS PILATUS 6M
Wavelength(s)	1.116
Spacegroup name	P 1 21 1
Unit cell lengths	118.482, 52.261, 165.052
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	49.820 - 1.993
R-factor	0.2038
Rwork	0.201
R-free	0.25350
Structure solution method	FOURIER SYNTHESIS
RMSD bond length	0.007
RMSD bond angle	0.996
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]	49.820	2.030
High resolution limit [Å]	1.990	1.990
Rmerge	0.267	4.713
Rmeas	0.302	5.380
Rpim	0.140	2.549
Total number of observations	618931
Number of reflections	138029	5998
<I/σ(I)>	5.1
Completeness [%]	99.4	88.4
Redundancy	4.5	4
CC(1/2)	0.989	0.162

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.2	277	8% PEG3350 35mM citric acid 65mM Bis-Tris-Propane 10% glycerol 5mM TCEP