9MWS

Structure of human endothelial nitric oxide synthase heme domain bound with N-(3-(2-((3-(thiazole-5-carboximidamido)benzyl)amino)ethyl)phenyl)thiazole-5-carboximidamide

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	2024-04-09
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.97947
Spacegroup name	P 1 21 1
Unit cell lengths	59.515, 153.270, 108.650
Unit cell angles	90.00, 90.72, 90.00

Refinement procedure

Resolution	39.042 - 1.899
R-factor	0.1712
Rwork	0.170
R-free	0.20250
Structure solution method	FOURIER SYNTHESIS
RMSD bond length	0.009
RMSD bond angle	1.085
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]	39.042	1.930
High resolution limit [Å]	1.899	1.900
Rmerge	0.155	1.238
Rmeas	0.164	1.407
Rpim	0.054	0.655
Total number of observations		33826
Number of reflections	152530	7252
<I/σ(I)>	8.7	1.5
Completeness [%]	99.7
Redundancy	8.9	4.7
CC(1/2)	0.996	0.371

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