9Q52

Structure of human endothelial nitric oxide synthase heme domain bound with 6-((5-(2-(azetidin-1-yl)ethyl)-2,3-difluorophenxy)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 8.3.1
Synchrotron site	ALS
Beamline	8.3.1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2023-06-07
Detector	DECTRIS PILATUS 6M
Wavelength(s)	1.116
Spacegroup name	P 1 21 1
Unit cell lengths	59.593, 152.626, 108.616
Unit cell angles	90.00, 90.64, 90.00

Refinement procedure

Resolution	49.220 - 2.250
R-factor	0.2138
Rwork	0.211
R-free	0.27530
Structure solution method	FOURIER SYNTHESIS
RMSD bond length	0.009
RMSD bond angle	1.166
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]	49.220	2.290
High resolution limit [Å]	2.250	2.250
Rmerge	0.168	3.146
Rmeas	0.190	3.547
Rpim	0.087	1.618
Total number of observations	426323
Number of reflections	91807	4551
<I/σ(I)>	5.7
Completeness [%]	100.0	100
Redundancy	4.6	4.7
CC(1/2)	0.995	0.338

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	277	10-12% PEG3350, 0.1M BIS-TRIS 0.2-0.3M MG ACETATE 0.1M GDCL3 10% GLYCEROL, 5 MM TCEP