Experiment: 2JTQ

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] rhodanese, 20 mM TRIS, 40 mM DTT	90% H2O/10% D2O	0.03	7.2	ambient	298
2	3D 1H-13C NOESY	1 mM [U-13C; U-15N] rhodanese, 20 mM TRIS, 40 mM DTT	90% H2O/10% D2O	0.03	7.2	ambient	298
3	2D 1H-15N HSQC	1 mM [U-13C; U-15N] rhodanese, 20 mM TRIS, 40 mM DTT	90% H2O/10% D2O	0.03	7.2	ambient	298
4	3D CBCA(CO)NH	1 mM [U-13C; U-15N] rhodanese, 20 mM TRIS, 40 mM DTT	90% H2O/10% D2O	0.03	7.2	ambient	298
5	3D C(CO)NH	1 mM [U-13C; U-15N] rhodanese, 20 mM TRIS, 40 mM DTT	90% H2O/10% D2O	0.03	7.2	ambient	298
6	3D HNCO	1 mM [U-13C; U-15N] rhodanese, 20 mM TRIS, 40 mM DTT	90% H2O/10% D2O	0.03	7.2	ambient	298
7	3D HNCA	1 mM [U-13C; U-15N] rhodanese, 20 mM TRIS, 40 mM DTT	90% H2O/10% D2O	0.03	7.2	ambient	298
8	3D HNCACB	1 mM [U-13C; U-15N] rhodanese, 20 mM TRIS, 40 mM DTT	90% H2O/10% D2O	0.03	7.2	ambient	298
9	3D HBHA(CO)NH	1 mM [U-13C; U-15N] rhodanese, 20 mM TRIS, 40 mM DTT	90% H2O/10% D2O	0.03	7.2	ambient	298
10	3D HN(CO)CA	1 mM [U-13C; U-15N] rhodanese, 20 mM TRIS, 40 mM DTT	90% H2O/10% D2O	0.03	7.2	ambient	298
11	3D H(CCO)NH	1 mM [U-13C; U-15N] rhodanese, 20 mM TRIS, 40 mM DTT	90% H2O/10% D2O	0.03	7.2	ambient	298
12	3D HCCH-TOCSY	1 mM [U-13C; U-15N] rhodanese, 20 mM TRIS, 40 mM DTT	90% H2O/10% D2O	0.03	7.2	ambient	298
13	3D 1H-15N TOCSY	1 mM [U-13C; U-15N] rhodanese, 20 mM TRIS, 40 mM DTT	90% H2O/10% D2O	0.03	7.2	ambient	298
14	3D HCCH-COSY	1 mM [U-13C; U-15N] rhodanese, 20 mM TRIS, 40 mM DTT	90% H2O/10% D2O	0.03	7.2	ambient	298
15	3D HCACO	1 mM [U-13C; U-15N] rhodanese, 20 mM TRIS, 40 mM DTT	90% H2O/10% D2O	0.03	7.2	ambient	298

NMR Spectrometer Information
Spectrometer	Manufacturer	Model	Field Strength
1	Bruker	AVANCE	800
2	Bruker	AVANCE	600
3	Bruker	AVANCE	500

NMR Refinement
Method	Details	Software
simulated annealing, molecular dynamics		Amber

NMR Ensemble Information
Conformer Selection Criteria	structures with the lowest energy
Conformers Calculated Total Number	100
Conformers Submitted Total Number	21
Representative Model	1 (minimized average structure)

Computation: NMR Software
#	Classification	Version	Software Name	Author
1	refinement	Amber	7	Case, Darden, Cheatham III, Simmerling, Wang, Duke, Luo, et.al.
2	initial structure calculation	CYANA	2.0	Guntert, Mumenthaler and Wuthrich
3	processing	NMRPipe		Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax
4	processing	NMRView		Johnson, One Moon Scientific
5	geometry optimization	MOLMOL		Koradi, Billeter and Wuthrich
6	angle restraints	TALOS		Cornilescu, Delaglio and Bax

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.