Experiment: 2RR9

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	2D 1H-15N HSQC	2.4 mM ubiquitin 1-1, 2.4 mM ubiquitin 2-2, 2.4 mM [U-13C; U-15N] tandem UIMs of Rap80-3, 1 mM DTT-4, 50 mM sodium phosphate-5	90% H2O/10% D2O	0	6.8	ambient	310
2	3D HNCO	2.4 mM ubiquitin 1-1, 2.4 mM ubiquitin 2-2, 2.4 mM [U-13C; U-15N] tandem UIMs of Rap80-3, 1 mM DTT-4, 50 mM sodium phosphate-5	90% H2O/10% D2O	0	6.8	ambient	310
3	3D HNCACB	2.4 mM ubiquitin 1-1, 2.4 mM ubiquitin 2-2, 2.4 mM [U-13C; U-15N] tandem UIMs of Rap80-3, 1 mM DTT-4, 50 mM sodium phosphate-5	90% H2O/10% D2O	0	6.8	ambient	310
4	3D CBCA(CO)NH	2.4 mM ubiquitin 1-1, 2.4 mM ubiquitin 2-2, 2.4 mM [U-13C; U-15N] tandem UIMs of Rap80-3, 1 mM DTT-4, 50 mM sodium phosphate-5	90% H2O/10% D2O	0	6.8	ambient	310
5	3D C(CO)NH	2 mM ubiquitin 1-6, 2 mM ubiquitin 2-7, 2 mM [U-13C; U-15N; U-70% 2H] tandem UIMs of Rap80-8, 1 mM DTT-9, 50 mM sodium phosphate-10	90% H2O/10% D2O	0	6.8	ambient	310
6	3D H(CCO)NH	2 mM ubiquitin 1-6, 2 mM ubiquitin 2-7, 2 mM [U-13C; U-15N; U-70% 2H] tandem UIMs of Rap80-8, 1 mM DTT-9, 50 mM sodium phosphate-10	90% H2O/10% D2O	0	6.8	ambient	310
7	2D 1H-13C HSQC	2 mM ubiquitin 1-6, 2 mM ubiquitin 2-7, 2 mM [U-13C; U-15N; U-70% 2H] tandem UIMs of Rap80-8, 1 mM DTT-9, 50 mM sodium phosphate-10	90% H2O/10% D2O	0	6.8	ambient	310
8	3D 1H-15N NOESY	2.4 mM ubiquitin 1-1, 2.4 mM ubiquitin 2-2, 2.4 mM [U-13C; U-15N] tandem UIMs of Rap80-3, 1 mM DTT-4, 50 mM sodium phosphate-5	90% H2O/10% D2O	0	6.8	ambient	310
9	3D 1H-13C NOESY	2.4 mM ubiquitin 1-1, 2.4 mM ubiquitin 2-2, 2.4 mM [U-13C; U-15N] tandem UIMs of Rap80-3, 1 mM DTT-4, 50 mM sodium phosphate-5	90% H2O/10% D2O	0	6.8	ambient	310
10	2D 1H-15N HSQC	2.9 mM [U-13C; U-15N] ubiquitin 1-11, 2.9 mM ubiquitin 2-12, 2.9 mM tandem UIMs of Rap80-13, 1 mM DTT-14, 50 mM sodium phosphate-15	90% H2O/10% D2O	0	6.8	ambient	310
11	3D C(CO)NH	2.9 mM [U-13C; U-15N] ubiquitin 1-11, 2.9 mM ubiquitin 2-12, 2.9 mM tandem UIMs of Rap80-13, 1 mM DTT-14, 50 mM sodium phosphate-15	90% H2O/10% D2O	0	6.8	ambient	310
12	3D H(CCO)NH	2.9 mM [U-13C; U-15N] ubiquitin 1-11, 2.9 mM ubiquitin 2-12, 2.9 mM tandem UIMs of Rap80-13, 1 mM DTT-14, 50 mM sodium phosphate-15	90% H2O/10% D2O	0	6.8	ambient	310
13	2D 1H-13C HSQC	2.9 mM [U-13C; U-15N] ubiquitin 1-11, 2.9 mM ubiquitin 2-12, 2.9 mM tandem UIMs of Rap80-13, 1 mM DTT-14, 50 mM sodium phosphate-15	90% H2O/10% D2O	0	6.8	ambient	310
14	3D 1H-15N NOESY	2.9 mM [U-13C; U-15N] ubiquitin 1-11, 2.9 mM ubiquitin 2-12, 2.9 mM tandem UIMs of Rap80-13, 1 mM DTT-14, 50 mM sodium phosphate-15	90% H2O/10% D2O	0	6.8	ambient	310
15	3D 1H-13C NOESY	2.9 mM [U-13C; U-15N] ubiquitin 1-11, 2.9 mM ubiquitin 2-12, 2.9 mM tandem UIMs of Rap80-13, 1 mM DTT-14, 50 mM sodium phosphate-15	90% H2O/10% D2O	0	6.8	ambient	310
16	2D 1H-15N HSQC	2.9 mM ubiquitin 1-16, 2.9 mM [U-13C; U-15N] ubiquitin 2-17, 2.9 mM tandem UIMs of Rap80-18, 1 mM DTT-19, 50 mM sodium phosphate-20	90% H2O/10% D2O	0	6.8	ambient	310
17	3D C(CO)NH	2.9 mM ubiquitin 1-16, 2.9 mM [U-13C; U-15N] ubiquitin 2-17, 2.9 mM tandem UIMs of Rap80-18, 1 mM DTT-19, 50 mM sodium phosphate-20	90% H2O/10% D2O	0	6.8	ambient	310
18	3D H(CCO)NH	2.9 mM ubiquitin 1-16, 2.9 mM [U-13C; U-15N] ubiquitin 2-17, 2.9 mM tandem UIMs of Rap80-18, 1 mM DTT-19, 50 mM sodium phosphate-20	90% H2O/10% D2O	0	6.8	ambient	310
19	2D 1H-13C HSQC	2.9 mM ubiquitin 1-16, 2.9 mM [U-13C; U-15N] ubiquitin 2-17, 2.9 mM tandem UIMs of Rap80-18, 1 mM DTT-19, 50 mM sodium phosphate-20	90% H2O/10% D2O	0	6.8	ambient	310
20	3D 1H-15N NOESY	2.9 mM ubiquitin 1-16, 2.9 mM [U-13C; U-15N] ubiquitin 2-17, 2.9 mM tandem UIMs of Rap80-18, 1 mM DTT-19, 50 mM sodium phosphate-20	90% H2O/10% D2O	0	6.8	ambient	310
21	3D 1H-13C NOESY	2.9 mM ubiquitin 1-16, 2.9 mM [U-13C; U-15N] ubiquitin 2-17, 2.9 mM tandem UIMs of Rap80-18, 1 mM DTT-19, 50 mM sodium phosphate-20	90% H2O/10% D2O	0	6.8	ambient	310
22	3D 15N-edited/15N,13C-filtered NOESY	2.4 mM ubiquitin 1-1, 2.4 mM ubiquitin 2-2, 2.4 mM [U-13C; U-15N] tandem UIMs of Rap80-3, 1 mM DTT-4, 50 mM sodium phosphate-5	90% H2O/10% D2O	0	6.8	ambient	310
23	3D 15N-edited/15N,13C-filtered NOESY	2.9 mM [U-13C; U-15N] ubiquitin 1-11, 2.9 mM ubiquitin 2-12, 2.9 mM tandem UIMs of Rap80-13, 1 mM DTT-14, 50 mM sodium phosphate-15	90% H2O/10% D2O	0	6.8	ambient	310
24	3D 15N-edited/15N,13C-filtered NOESY	2.9 mM ubiquitin 1-16, 2.9 mM [U-13C; U-15N] ubiquitin 2-17, 2.9 mM tandem UIMs of Rap80-18, 1 mM DTT-19, 50 mM sodium phosphate-20	90% H2O/10% D2O	0	6.8	ambient	310

NMR Spectrometer Information
Spectrometer	Manufacturer	Model	Field Strength
1	Bruker	DRX	700
2	Bruker	Avance	600
3	Bruker	Avance	800

NMR Refinement
Method	Details	Software
molecular dynamics		AMBER

NMR Ensemble Information
Conformer Selection Criteria	structures with the lowest energy
Conformers Calculated Total Number	100
Conformers Submitted Total Number	20
Representative Model	1 (closest to the average)

Computation: NMR Software
#	Classification	Version	Software Name	Author
1	refinement	AMBER		Case, Darden, Cheatham, III, Simmerling, Wang, Duke, Luo, Kollm
2	structure solution	CYANA		Guntert, Mumenthaler and Wuthrich
3	chemical shift assignment	CANDID		Herrmann, Guntert and Wuthrich
4	structure solution	CANDID		Herrmann, Guntert and Wuthrich

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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2RR9

The solution structure of the K63-Ub2:tUIMs complex