Experiment: 5M9D

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	3D 1H-15N NOESY	1 mM [U-13C; U-15N] CTD-interacting domain of Rtt103p, 1.5 mM THR-SER-PRO-SEP-TYR-SEP-PRO-THR-SER-PRO-SEP-TYR-SEP-PRO-THR-SER	90% H2O/10% D2O	100 mM	6.8	760 mmHg	298	Bruker AVANCE III 950
2	3D 1H-13C NOESY aliphatic	1 mM [U-13C; U-15N] CTD-interacting domain of Rtt103p, 1.5 mM THR-SER-PRO-SEP-TYR-SEP-PRO-THR-SER-PRO-SEP-TYR-SEP-PRO-THR-SER	90% H2O/10% D2O	100 mM	6.8	760 mmHg	298	Bruker AVANCE III 950
3	3D 1H-13C NOESY aromatic	1 mM [U-13C; U-15N] CTD-interacting domain of Rtt103p, 1.5 mM THR-SER-PRO-SEP-TYR-SEP-PRO-THR-SER-PRO-SEP-TYR-SEP-PRO-THR-SER	90% H2O/10% D2O	100 mM	6.8	760 mmHg	298	Bruker AVANCE III 700
4	3D CBCA(CO)NH	1 mM [U-13C; U-15N] CTD-interacting domain of Rtt103p, 1.5 mM THR-SER-PRO-SEP-TYR-SEP-PRO-THR-SER-PRO-SEP-TYR-SEP-PRO-THR-SER	90% H2O/10% D2O	100 mM	6.8	760 mmHg	298	Bruker AVANCE III 850
5	3D HCCH-TOCSY	1 mM [U-13C; U-15N] CTD-interacting domain of Rtt103p, 1.5 mM THR-SER-PRO-SEP-TYR-SEP-PRO-THR-SER-PRO-SEP-TYR-SEP-PRO-THR-SER	90% H2O/10% D2O	100 mM	6.8	760 mmHg	298	Bruker AVANCE III 950
6	F1-13C/15N-filtered NOESY-[13C,1H]-HSQC	1 mM [U-13C; U-15N] CTD-interacting domain of Rtt103p, 1.5 mM THR-SER-PRO-SEP-TYR-SEP-PRO-THR-SER-PRO-SEP-TYR-SEP-PRO-THR-SER	90% H2O/10% D2O	100 mM	6.8	760 mmHg	298	Bruker AVANCE III 950

NMR Spectrometer Information
Spectrometer	Manufacturer	Model	Field Strength
1	Bruker	AVANCE III	700
2	Bruker	AVANCE III	850
3	Bruker	AVANCE III	950

NMR Refinement
Method	Details	Software
molecular dynamics		Amber

NMR Ensemble Information
Conformer Selection Criteria	structures with the lowest energy
Conformers Calculated Total Number	50
Conformers Submitted Total Number	20
Representative Model	1 (lowest energy)

Computation: NMR Software
#	Classification	Version	Software Name	Author
1	collection	TopSpin	3.2	Bruker Biospin
2	structure calculation	CYANA	3.97	Guntert, Mumenthaler and Wuthrich
3	chemical shift assignment	Sparky		Goddard
4	peak picking	Sparky		Goddard
5	collection	TopSpin	3.2	Bruker Biospin
6	refinement	Amber	16	Case, Darden, Cheatham III, Simmerling, Wang, Duke, Luo, ... and Kollman

RCSB PDB Core Operations are funded by the U.S. National Science Foundation (DBI-2321666), 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.