9CVZ

structure of human neuronal nitric oxide synthase R354A/G357D mutant heme domain bound with 6-(2,3-difluoro-5-(((2-fluoroethyl)amino)methyl)phenyl)-4-methylpyridin-2-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	2023-03-18
Detector	DECTRIS PILATUS 6M
Wavelength(s)	1.000
Spacegroup name	P 1 21 1
Unit cell lengths	118.764, 52.174, 164.487
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	48.140 - 2.180
R-factor	0.2128
Rwork	0.209
R-free	0.27740
Structure solution method	FOURIER SYNTHESIS
RMSD bond length	0.008
RMSD bond angle	1.041
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]	48.140	2.220
High resolution limit [Å]	2.180	2.180
Rmerge	0.276	4.419
Rmeas	0.311	4.984
Rpim	0.140	2.260
Total number of observations	500573	24426
Number of reflections	105088	5105
<I/σ(I)>	3	0.4
Completeness [%]	99.1
Redundancy	4.8	4.8
CC(1/2)	0.986	0.127

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