9CVX

Structure of human neuronal nitric oxide synthase R354A/G357D mutant heme domain bound with 4-methyl-5'-((methylamino)methyl)-[2,3'-bipyridin]-6-amine dihydrochloride

This is a non-PDB format compatible entry.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 5.0.2
Synchrotron site	ALS
Beamline	5.0.2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2023-03-24
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.979
Spacegroup name	P 1 21 1
Unit cell lengths	51.773, 116.487, 163.249
Unit cell angles	90.00, 90.03, 90.00

Refinement procedure

Resolution	49.340 - 1.800
R-factor	0.1758
Rwork	0.174
R-free	0.21630
Structure solution method	FOURIER SYNTHESIS
RMSD bond length	0.006
RMSD bond angle	0.921
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]	49.340	1.830
High resolution limit [Å]	1.800	1.800
Rmerge	0.121	2.110
Rmeas	0.136	2.486
Rpim	0.062	1.291
Total number of observations	854322	29535
Number of reflections	178635	8638
<I/σ(I)>	4.3	0.2
Completeness [%]	99.9
Redundancy	4.8	3.4
CC(1/2)	0.994	0.274

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.2	278	8% PEG3350, 35 mM citric acid, 65 mM Bis-Tris propane, 10% glycerol, 5 mM TCEP