9Q4H

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

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	2024-03-21
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.886
Spacegroup name	P 1 21 1
Unit cell lengths	119.338, 52.179, 164.650
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	39.280 - 1.990
R-factor	0.2108
Rwork	0.209
R-free	0.25340
Structure solution method	FOURIER SYNTHESIS
RMSD bond length	0.007
RMSD bond angle	0.944
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	REFMAC
Refinement software	PHENIX ((1.21.2_5419: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	39.280	2.030
High resolution limit [Å]	1.990	1.990
Rmerge	0.258	2.893
Rmeas	0.274	3.307
Rpim	0.091	1.562
Total number of observations	1125105
Number of reflections	137283	5326
<I/σ(I)>	6.8
Completeness [%]	98.6	77.9
Redundancy	8.2	4.1
CC(1/2)	0.994	0.404

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