Experiment: 2L9U

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	3D HNCO	1 mM [U-100% 13C; U-100% 15N] ErbB3tm-1, 1 mM ErbB3tm-2, 80 mM [U-99% 2H] DPC-3, 1 mM sodium azide-4	90% H2O/10% D2O	50	5.5	ambient	313
2	3D HNCA	1 mM [U-100% 13C; U-100% 15N] ErbB3tm-1, 1 mM ErbB3tm-2, 80 mM [U-99% 2H] DPC-3, 1 mM sodium azide-4	90% H2O/10% D2O	50	5.5	ambient	313
3	3D HN(CO)CA	1 mM [U-100% 13C; U-100% 15N] ErbB3tm-1, 1 mM ErbB3tm-2, 80 mM [U-99% 2H] DPC-3, 1 mM sodium azide-4	90% H2O/10% D2O	50	5.5	ambient	313
4	3D 1H-15N NOESY	1 mM [U-100% 13C; U-100% 15N] ErbB3tm-1, 1 mM ErbB3tm-2, 80 mM [U-99% 2H] DPC-3, 1 mM sodium azide-4	90% H2O/10% D2O	50	5.5	ambient	313
5	3D 1H-13C NOESY	1 mM [U-100% 13C; U-100% 15N] ErbB3tm-5, 1 mM ErbB3tm-6, 80 mM [U-99% 2H] DPC-7, 1 mM sodium azide-8	100% D2O	50	5.5	ambient	313
6	2D 1H-15N HSQC	1 mM [U-100% 13C; U-100% 15N] ErbB3tm-1, 1 mM ErbB3tm-2, 80 mM [U-99% 2H] DPC-3, 1 mM sodium azide-4	90% H2O/10% D2O	50	5.5	ambient	313
7	2D 1H-13C HSQC aliphatic	1 mM [U-100% 13C; U-100% 15N] ErbB3tm-5, 1 mM ErbB3tm-6, 80 mM [U-99% 2H] DPC-7, 1 mM sodium azide-8	100% D2O	50	5.5	ambient	313
8	2D 1H-13C HSQC aromatic	1 mM [U-100% 13C; U-100% 15N] ErbB3tm-5, 1 mM ErbB3tm-6, 80 mM [U-99% 2H] DPC-7, 1 mM sodium azide-8	100% D2O	50	5.5	ambient	313
9	3D 15N,13C-filtered, 13C-edited NOESY	1 mM [U-100% 13C; U-100% 15N] ErbB3tm-5, 1 mM ErbB3tm-6, 80 mM [U-99% 2H] DPC-7, 1 mM sodium azide-8	100% D2O	50	5.5	ambient	313
10	3D 15N,13C-filtered, 13C-edited NOESY	1 mM [U-100% 13C; U-100% 15N] ErbB3tm-1, 1 mM ErbB3tm-2, 80 mM [U-99% 2H] DPC-3, 1 mM sodium azide-4	90% H2O/10% D2O	50	5.5	ambient	313

NMR Spectrometer Information
Spectrometer	Manufacturer	Model	Field Strength
1	Bruker	AVANCE	800
2	Bruker	AVANCE	600

NMR Refinement
Method	Details	Software
simulated annealing		CYANA

NMR Ensemble Information
Conformer Selection Criteria	target function
Conformers Calculated Total Number	200
Conformers Submitted Total Number	20
Representative Model	1 (fewest violations)

Computation: NMR Software
#	Classification	Version	Software Name	Author
1	refinement	CYANA	3.0	Guntert, Mumenthaler and Wuthrich
2	chemical shift assignment	CARA	1.8.5	Keller and Wuthrich
3	data analysis	CARA	1.8.5	Keller and Wuthrich
4	peak picking	CARA	1.8.5	Keller and Wuthrich
5	processing	TopSpin	2.1	Bruker Biospin

RCSB PDB Core Operations are funded by the National Science Foundation (DBI-1832184), the US Department of Energy (DE-SC0019749), and the National Cancer Institute, National Institute of Allergy and Infectious Diseases, and National Institute of General Medical Sciences of the National Institutes of Health under grant R01GM133198.