2LTT

Solution NMR Structure of YdbC:dT19G1 complex. Northeast Structural Genomics Consortium (NESG) Target KR150

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	2D 1H-15N HSQC	0.6 mM [U-100% 13C; U-100% 15N] KR150.020, 0.02 % NaN3, 10 mM DTT, 100 mM NaCL, 10 % D2O, 50 uM DSS, 10 mM TRIS-HCl, 0.3 mM DNA (5'-D(TPTPTPTPTPTPTPTPTPTPTPTPTPTPTPTPTPTPTPG)-3')	90% H2O/10% D2O		7.5	ambient	298
2	2D 1H-13C HSQC	0.6 mM [U-100% 13C; U-100% 15N] KR150.020, 0.02 % NaN3, 10 mM DTT, 100 mM NaCL, 10 % D2O, 50 uM DSS, 10 mM TRIS-HCl, 0.3 mM DNA (5'-D(TPTPTPTPTPTPTPTPTPTPTPTPTPTPTPTPTPTPTPG)-3')	90% H2O/10% D2O		7.5	ambient	298
3	3D HNCO	0.6 mM [U-100% 13C; U-100% 15N] KR150.020, 0.02 % NaN3, 10 mM DTT, 100 mM NaCL, 10 % D2O, 50 uM DSS, 10 mM TRIS-HCl, 0.3 mM DNA (5'-D(TPTPTPTPTPTPTPTPTPTPTPTPTPTPTPTPTPTPTPG)-3')	90% H2O/10% D2O		7.5	ambient	298
4	3D HNCA	0.6 mM [U-100% 13C; U-100% 15N] KR150.020, 0.02 % NaN3, 10 mM DTT, 100 mM NaCL, 10 % D2O, 50 uM DSS, 10 mM TRIS-HCl, 0.3 mM DNA (5'-D(TPTPTPTPTPTPTPTPTPTPTPTPTPTPTPTPTPTPTPG)-3')	90% H2O/10% D2O		7.5	ambient	298
5	3D 1H-13C NOESY aliphatic	0.6 mM [U-100% 13C; U-100% 15N] KR150.020, 0.02 % NaN3, 10 mM DTT, 100 mM NaCL, 10 % D2O, 50 uM DSS, 10 mM TRIS-HCl, 0.3 mM DNA (5'-D(TPTPTPTPTPTPTPTPTPTPTPTPTPTPTPTPTPTPTPG)-3')	90% H2O/10% D2O		7.5	ambient	298
6	3D 1H-13C NOESY aromatic	0.6 mM [U-100% 13C; U-100% 15N] KR150.020, 0.02 % NaN3, 10 mM DTT, 100 mM NaCL, 10 % D2O, 50 uM DSS, 10 mM TRIS-HCl, 0.3 mM DNA (5'-D(TPTPTPTPTPTPTPTPTPTPTPTPTPTPTPTPTPTPTPG)-3')	90% H2O/10% D2O		7.5	ambient	298
7	3D 1H-15N NOESY	0.6 mM [U-100% 13C; U-100% 15N] KR150.020, 0.02 % NaN3, 10 mM DTT, 100 mM NaCL, 10 % D2O, 50 uM DSS, 10 mM TRIS-HCl, 0.3 mM DNA (5'-D(TPTPTPTPTPTPTPTPTPTPTPTPTPTPTPTPTPTPTPG)-3')	90% H2O/10% D2O		7.5	ambient	298
8	3D-13C,15N_X-filt-13C,15N-editedNOESY	0.6 mM [U-100% 13C; U-100% 15N] KR150.020, 0.02 % NaN3, 10 mM DTT, 100 mM NaCL, 10 % D2O, 50 uM DSS, 10 mM TRIS-HCl, 0.3 mM DNA (5'-D(TPTPTPTPTPTPTPTPTPTPTPTPTPTPTPTPTPTPTPG)-3')	90% H2O/10% D2O		7.5	ambient	298
9	3D HN(CA)CO	0.6 mM [U-100% 13C; U-100% 15N] KR150.020, 0.02 % NaN3, 10 mM DTT, 100 mM NaCL, 10 % D2O, 50 uM DSS, 10 mM TRIS-HCl, 0.3 mM DNA (5'-D(TPTPTPTPTPTPTPTPTPTPTPTPTPTPTPTPTPTPTPG)-3')	90% H2O/10% D2O		7.5	ambient	298
10	1H-15N Hetnoe	0.6 mM [U-100% 13C; U-100% 15N] KR150.020, 0.02 % NaN3, 10 mM DTT, 100 mM NaCL, 10 % D2O, 50 uM DSS, 10 mM TRIS-HCl, 0.3 mM DNA (5'-D(TPTPTPTPTPTPTPTPTPTPTPTPTPTPTPTPTPTPTPG)-3')	90% H2O/10% D2O		7.5	ambient	298
11	1D T1	0.6 mM [U-100% 13C; U-100% 15N] KR150.020, 0.02 % NaN3, 10 mM DTT, 100 mM NaCL, 10 % D2O, 50 uM DSS, 10 mM TRIS-HCl, 0.3 mM DNA (5'-D(TPTPTPTPTPTPTPTPTPTPTPTPTPTPTPTPTPTPTPG)-3')	90% H2O/10% D2O		7.5	ambient	298
12	1D T2(cpmg)	0.6 mM [U-100% 13C; U-100% 15N] KR150.020, 0.02 % NaN3, 10 mM DTT, 100 mM NaCL, 10 % D2O, 50 uM DSS, 10 mM TRIS-HCl, 0.3 mM DNA (5'-D(TPTPTPTPTPTPTPTPTPTPTPTPTPTPTPTPTPTPTPG)-3')	90% H2O/10% D2O		7.5	ambient	298
13	2D 1H-1H NOESY	0.6 mM [U-100% 13C; U-100% 15N] KR150.020, 0.02 % NaN3, 10 mM DTT, 100 mM NaCL, 10 % D2O, 50 uM DSS, 10 mM TRIS-HCl, 0.3 mM DNA (5'-D(TPTPTPTPTPTPTPTPTPTPTPTPTPTPTPTPTPTPTPG)-3')	90% H2O/10% D2O		7.5	ambient	298

NMR Spectrometer Information
Spectrometer	Manufacturer	Model	Field Strength
1	Bruker	Avance	800

NMR Refinement
Method	Details	Software
restrained molecular dynamics	RESTRAINED MD IN WATER BATH, OPLSX, NCS SYMMETRY, C2 SYMMETRY WITHIN HADDOCK INTERFACE	CNS

NMR Ensemble Information
Conformer Selection Criteria	structures with the lowest energy
Conformers Calculated Total Number	200
Conformers Submitted Total Number	20
Representative Model	1 (lowest energy)

Computation: NMR Software
#	Classification	Version	Software Name	Author
1	refinement	CNS		Brunger, Adams, Clore, Gros, Nilges and Read
2	structure solution	CNS		Brunger, Adams, Clore, Gros, Nilges and Read
3	geometry optimization	CNS		Brunger, Adams, Clore, Gros, Nilges and Read
4	refinement	CYANA	3.0	Guntert, Mumenthaler and Wuthrich
5	geometry optimization	CYANA	3.0	Guntert, Mumenthaler and Wuthrich
6	structure solution	CYANA	3.0	Guntert, Mumenthaler and Wuthrich
7	processing	NMRPipe		Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax
8	collection	TOPSPIN		Bruker Biospin
9	collection	VNMRJ		Varian
10	chemical shift assignment	PINE		Bahrami, Markley, Assadi, and Eghbalnia
11	data analysis	SPARKY		Goddard
12	geometry optimization	TALOS+		Shen, Cornilescu, Delaglio and Bax
13	geometry optimization	PALES		Zweckstetter, Bax
14	structure validation	PSVS		Bhattacharya, Montelione
15	refinement	HADDOCK		Bonvin A. M. J. J.
16	structure solution	HADDOCK		Bonvin A. M. J. J.
17	geometry optimization	HADDOCK		Bonvin A. M. J. J.

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.