9MWC

Structure of human neuronal nitric oxide synthase R354A/G357D mutant heme domain bound with N-(3-(((2-(3-(aminomethyl)-[1,1'-biphenyl]-4-yl)ethyl)amino)methyl)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	2024-05-15
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.97946
Spacegroup name	P 1 21 1
Unit cell lengths	52.342, 118.067, 165.241
Unit cell angles	90.00, 90.15, 90.00

Refinement procedure

Resolution	39.164 - 2.500
R-factor	0.1788
Rwork	0.175
R-free	0.24930
Structure solution method	FOURIER SYNTHESIS
RMSD bond length	0.008
RMSD bond angle	1.017
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]	39.360	2.560
High resolution limit [Å]	2.500	2.500
Rmerge	0.136	1.431
Rmeas	0.153	1.636
Rpim	0.069	0.776
Total number of observations	329406
Number of reflections	68781	4529
<I/σ(I)>	8.3
Completeness [%]	99.0	98
Redundancy	4.8	4.4
CC(1/2)	0.994	0.426

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