9Q4Z

Structure of human endothelial nitric oxide synthase heme domain bound with 6-((5-(2-(ethyl(methyl)amino)ethyl)-2,3-difluorophenxy)methyl)-4-methylphridin-2-amine

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	2024-06-03
Detector	DECTRIS PILATUS 6M
Wavelength(s)	1.000
Spacegroup name	P 1 21 1
Unit cell lengths	60.077, 152.807, 108.353
Unit cell angles	90.00, 90.75, 90.00

Refinement procedure

Resolution	47.223 - 1.900
R-factor	0.2164
Rwork	0.214
R-free	0.26570
Structure solution method	FOURIER SYNTHESIS
RMSD bond length	0.009
RMSD bond angle	1.005
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]	47.223	1.930
High resolution limit [Å]	1.900	1.900
Rmerge	0.247	3.271
Rmeas	0.262	3.461
Rpim	0.085	1.120
Number of reflections	153263	7646
<I/σ(I)>	5.4
Completeness [%]	100.0	100
Redundancy	9.5	9.5
CC(1/2)	0.992	0.390

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