2L0I

Solution structure of Rtt103 CTD-interacting domain bound to a Ser2 phosphorylated CTD peptide

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	2D 1H-15N HSQC	1 mM [U-98% 13C; U-98% 15N] Rtt103-1, 10 mM [U-99% 2H] TRIS-2, 120 mM sodium chloride-3, 1.5 mM CTD-4	90% H2O/10% D2O	0.120	7.4	ambient	298
2	2D 1H-13C HSQC	1 mM [U-98% 13C; U-98% 15N] Rtt103-1, 10 mM [U-99% 2H] TRIS-2, 120 mM sodium chloride-3, 1.5 mM CTD-4	90% H2O/10% D2O	0.120	7.4	ambient	298
3	3D 1H-13C NOESY	1 mM [U-98% 13C; U-98% 15N] Rtt103-1, 10 mM [U-99% 2H] TRIS-2, 120 mM sodium chloride-3, 1.5 mM CTD-4	90% H2O/10% D2O	0.120	7.4	ambient	298
4	3D 1H-15N NOESY	1 mM [U-98% 13C; U-98% 15N] Rtt103-1, 10 mM [U-99% 2H] TRIS-2, 120 mM sodium chloride-3, 1.5 mM CTD-4	90% H2O/10% D2O	0.120	7.4	ambient	298
5	3D HCCH-TOCSY	1 mM [U-98% 13C; U-98% 15N] Rtt103-1, 10 mM [U-99% 2H] TRIS-2, 120 mM sodium chloride-3, 1.5 mM CTD-4	90% H2O/10% D2O	0.120	7.4	ambient	298
6	2D 1H-1H NOESY	1 mM [U-98% 13C; U-98% 15N] Rtt103-1, 10 mM [U-99% 2H] TRIS-2, 120 mM sodium chloride-3, 1.5 mM CTD-4	90% H2O/10% D2O	0.120	7.4	ambient	298
7	2D 1H-1H TOCSY	1 mM [U-98% 13C; U-98% 15N] Rtt103-1, 10 mM [U-99% 2H] TRIS-2, 120 mM sodium chloride-3, 1.5 mM CTD-4	90% H2O/10% D2O	0.120	7.4	ambient	298

NMR Spectrometer Information
Spectrometer	Manufacturer	Model	Field Strength
1	Bruker	AMX	500

NMR Refinement
Method	Details	Software
torsion angle dynamics		CNS

NMR Ensemble Information
Conformer Selection Criteria	structures with the lowest energy
Conformers Calculated Total Number	200
Conformers Submitted Total Number	10
Representative Model	1 (lowest energy)

Computation: NMR Software
#	Classification	Version	Software Name	Author
1	structure solution	CNS	1.2	Brunger, Adams, Clore, Gros, Nilges and Read
2	structure solution	CNS	1.2	HADDOCK -Bonvin
3	refinement	CNS	1.2	HADDOCK -Bonvin

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.