9Q4O

Structure of human neuronal nitric oxide synthase R354A/G357D mutant heme domain bound with 6-((5-(2-(4,4-difluoropiperidin-1-yl)ethyl-2,3-difluorophenoxy)methyl)-4-methylpyridin-2-amine

This is a non-PDB format compatible entry.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 8.2.1
Synchrotron site	ALS
Beamline	8.2.1
Temperature [K]	100
Detector technology	CCD
Collection date	2023-11-03
Detector	ADSC QUANTUM 315
Wavelength(s)	1.000
Spacegroup name	P 1 21 1
Unit cell lengths	51.743, 163.316, 117.408
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	49.388 - 2.116
R-factor	0.2001
Rwork	0.197
R-free	0.25060
Structure solution method	FOURIER SYNTHESIS
RMSD bond length	0.008
RMSD bond angle	0.985
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]	49.390	2.150
High resolution limit [Å]	2.116	2.120
Rmerge	0.233	3.854
Rmeas	0.261	4.521
Rpim	0.115	2.302
Number of reflections	107913	3996
<I/σ(I)>	3.2
Completeness [%]	97.6	73.2
Redundancy	4.8	3.5
CC(1/2)	0.978	0.111

Crystallization Conditions

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