Experiment: 2LSV

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	2D 1H-15N HSQC	1 mM [U-100% 13C; U-100% 15N] protein_1, 1 mM protein_2, 10 mM sodium phosphate, 150 mM sodium chloride	95% H2O/5% D2O	0.15	7.2	ambient	288
2	3D HNCA	1 mM [U-100% 13C; U-100% 15N] protein_1, 1 mM protein_2, 10 mM sodium phosphate, 150 mM sodium chloride	95% H2O/5% D2O	0.15	7.2	ambient	288
3	2D 1H-13C HSQC	1 mM [U-100% 13C; U-100% 15N] protein_1, 1 mM protein_2, 10 mM sodium phosphate, 150 mM sodium chloride	95% H2O/5% D2O	0.15	7.2	ambient	288
4	3D H(CCO)NH	1 mM [U-100% 13C; U-100% 15N] protein_1, 1 mM protein_2, 10 mM sodium phosphate, 150 mM sodium chloride	95% H2O/5% D2O	0.15	7.2	ambient	288
5	2D F1-filtered, F2-filtered NOESY	1 mM [U-100% 13C; U-100% 15N] protein_1, 1 mM protein_2, 10 mM sodium phosphate, 150 mM sodium chloride	95% H2O/5% D2O	0.15	7.2	ambient	288
6	2D 1H-13C HSQC aliphatic	1 mM [U-100% 13C; U-100% 15N] protein_1, 1 mM protein_2, 10 mM sodium phosphate, 150 mM sodium chloride	95% H2O/5% D2O	0.15	7.2	ambient	288
7	3D 13C F1-filtered, F3 edited NOESY	1 mM [U-100% 13C; U-100% 15N] protein_1, 1 mM protein_2, 10 mM sodium phosphate, 150 mM sodium chloride	95% H2O/5% D2O	0.15	7.2	ambient	288
8	3D 15N F1-filtered, F2 edited NOESY	1 mM [U-100% 13C; U-100% 15N] protein_1, 1 mM protein_2, 10 mM sodium phosphate, 150 mM sodium chloride	95% H2O/5% D2O	0.15	7.2	ambient	288
9	2D 1H-13C HSQC aliphatic	1 mM [U-100% 13C; U-100% 15N] protein_1, 1 mM protein_2, 10 mM sodium phosphate, 150 mM sodium chloride	100% D2O	0.15	7.2	ambient	288
10	2D 1H-13C HSQC aromatic	1 mM [U-100% 13C; U-100% 15N] protein_1, 1 mM protein_2, 10 mM sodium phosphate, 150 mM sodium chloride	100% D2O	0.15	7.2	ambient	288
11	2D F1-filtered, F2-filtered NOESY	1 mM [U-100% 13C; U-100% 15N] protein_1, 1 mM protein_2, 10 mM sodium phosphate, 150 mM sodium chloride	100% D2O	0.15	7.2	ambient	288
12	2D 13C F1-filtered, F2-edited NOESY	1 mM [U-100% 13C; U-100% 15N] protein_1, 1 mM protein_2, 10 mM sodium phosphate, 150 mM sodium chloride	100% D2O	0.15	7.2	ambient	288
13	3D 13C F1-filtered, F3-edited NOESY aliphatic	1 mM [U-100% 13C; U-100% 15N] protein_1, 1 mM protein_2, 10 mM sodium phosphate, 150 mM sodium chloride	100% D2O	0.15	7.2	ambient	288
14	3D 13C F1-filtered, F3-edited NOESY aromatic	1 mM [U-100% 13C; U-100% 15N] protein_1, 1 mM protein_2, 10 mM sodium phosphate, 150 mM sodium chloride	100% D2O	0.15	7.2	ambient	288
15	2D 1H-15N HSQC	1 mM [U-100% 13C; U-100% 15N] protein_1, 1 mM protein_2, 10 mM sodium phosphate, 150 mM sodium chloride	95% H2O/5% D2O	0.15	7.2	ambient	288
16	3D 1H-13C NOESY aliphatic	1 mM [U-100% 13C; U-100% 15N] protein_1, 1 mM protein_2, 10 mM sodium phosphate, 150 mM sodium chloride	95% H2O/5% D2O	0.15	7.2	ambient	288
17	3D 1H-13C NOESY aromatic	1 mM [U-100% 13C; U-100% 15N] protein_1, 1 mM protein_2, 10 mM sodium phosphate, 150 mM sodium chloride	95% H2O/5% D2O	0.15	7.2	ambient	288
18	3D 1H-15N NOESY	1 mM [U-100% 13C; U-100% 15N] protein_1, 1 mM protein_2, 10 mM sodium phosphate, 150 mM sodium chloride	95% H2O/5% D2O	0.15	7.2	ambient	288
19	2D F1-filterd, F2-filtered TOCSY	1 mM [U-100% 13C; U-100% 15N] protein_1, 1 mM protein_2, 10 mM sodium phosphate, 150 mM sodium chloride	95% H2O/5% D2O	0.15	7.2	ambient	288
20	2D 1H-13C HSQC aromatic	1 mM [U-100% 13C; U-100% 15N] protein_1, 1 mM protein_2, 10 mM sodium phosphate, 150 mM sodium chloride	95% H2O/5% D2O	0.15	7.2	ambient	288

NMR Spectrometer Information
Spectrometer	Manufacturer	Model	Field Strength
1	Bruker	AVIII	500
2	Bruker	AVIII	700
3	Bruker	AVANCE	900

NMR Refinement
Method	Details	Software
simulated annealing		TopSpin

NMR Ensemble Information
Conformer Selection Criteria	structures with the least restraint violations
Conformers Calculated Total Number	200
Conformers Submitted Total Number	20
Representative Model	1 (fewest violations)

Computation: NMR Software
#	Classification	Version	Software Name	Author
1	collection	TopSpin		Bruker Biospin
2	processing	TopSpin		Bruker Biospin
3	chemical shift assignment	Sparky		Goddard
4	structure solution	CYANA		Guntert, Mumenthaler and Wuthrich
5	refinement	Amber		Case, Darden, Cheatham, III, Simmerling, Wang, Duke, Luo, ... and Kollman

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.

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2LSV

The NMR high resolution structure of yeast Tah1 in complex with the Hsp90 C-terminal tail