9Q4G

Structure of human neuronal nitric oxide synthase R354A/G357D mutant heme domain bound 6-((5-(2-(dimethylamino)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 8.2.2
Synchrotron site	ALS
Beamline	8.2.2
Temperature [K]	100
Detector technology	CCD
Collection date	2022-10-14
Detector	ADSC QUANTUM 315
Wavelength(s)	1.000
Spacegroup name	P 1 21 1
Unit cell lengths	52.193, 118.348, 164.637
Unit cell angles	90.00, 90.04, 90.00

Refinement procedure

Resolution	48.048 - 2.300
R-factor	0.2256
Rwork	0.222
R-free	0.29800
Structure solution method	FOURIER SYNTHESIS
RMSD bond length	0.009
RMSD bond angle	1.051
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]	48.050	2.340
High resolution limit [Å]	2.300	2.300
Rmerge	0.429	4.629
Rmeas	0.483	5.240
Rpim	0.217	2.408
Total number of observations	423150
Number of reflections	88693	4491
<I/σ(I)>	3.9
Completeness [%]	99.8	99.7
Redundancy	4.8	4.4
CC(1/2)	0.918	0.087

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