9CW1

Structure of human neuronal nitric oxide synthase R354A/G357D mutant heme domain bound with 6-(2,3-difluoro-5-(2-(methylamino)ethyl)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	2023-03-24
Detector	DECTRIS PILATUS 6M
Wavelength(s)	1.000
Spacegroup name	P 1 21 1
Unit cell lengths	51.562, 116.068, 163.034
Unit cell angles	90.00, 90.04, 90.00

Refinement procedure

Resolution	49.150 - 1.900
R-factor	0.1773
Rwork	0.175
R-free	0.21950
Structure solution method	FOURIER SYNTHESIS
RMSD bond length	0.007
RMSD bond angle	0.950
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]	49.150	1.930
High resolution limit [Å]	1.900	1.900
Rmerge	0.118	1.506
Rmeas	0.142	1.804
Rpim	0.077	0.981
Total number of observations	494643	24753
Number of reflections	150418	7402
<I/σ(I)>	4.5	0.8
Completeness [%]	99.8
Redundancy	3.3	3.3
CC(1/2)	0.988	0.341

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