Experiment: 2LTK

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	3D HNCACB	1 mM [U-13C; U-15N] Tb 1-C-Grx1, 50 mM sodium phosphate, 150 mM sodium chloride, 10 mM DTT	90% H2O/10% D2O		7.0	ambient	298
2	3D HNCO	1 mM [U-13C; U-15N] Tb 1-C-Grx1, 50 mM sodium phosphate, 150 mM sodium chloride, 10 mM DTT	90% H2O/10% D2O		7.0	ambient	298
3	3D HN(CA)CO	1 mM [U-13C; U-15N] Tb 1-C-Grx1, 50 mM sodium phosphate, 150 mM sodium chloride, 10 mM DTT	90% H2O/10% D2O		7.0	ambient	298
4	3D HBHA(CBCACO)NH	1 mM [U-13C; U-15N] Tb 1-C-Grx1, 50 mM sodium phosphate, 150 mM sodium chloride, 10 mM DTT	90% H2O/10% D2O		7.0	ambient	298
5	3D HN(COCA)CB	1 mM [U-13C; U-15N] Tb 1-C-Grx1, 50 mM sodium phosphate, 150 mM sodium chloride, 10 mM DTT	90% H2O/10% D2O		7.0	ambient	298
6	3D H(CCCO)NH-TOCSY	1 mM [U-13C; U-15N] Tb 1-C-Grx1, 50 mM sodium phosphate, 150 mM sodium chloride, 10 mM DTT	90% H2O/10% D2O		7.0	ambient	298
7	3D (H)C(CCO)NH-TOCSY	1 mM [U-13C; U-15N] Tb 1-C-Grx1, 50 mM sodium phosphate, 150 mM sodium chloride, 10 mM DTT	90% H2O/10% D2O		7.0	ambient	298
8	3D HCCH-TOCSY	1 mM [U-13C; U-15N] Tb 1-C-Grx1, 50 mM sodium phosphate, 150 mM sodium chloride, 10 mM DTT	90% H2O/10% D2O		7.0	ambient	298
9	2D (H)CB(CGCD)HD	1 mM [U-13C; U-15N] Tb 1-C-Grx1, 50 mM sodium phosphate, 150 mM sodium chloride, 10 mM DTT	90% H2O/10% D2O		7.0	ambient	298
10	2D (H)CB(CGCC)H-TOCSY (Tyr-optimized)	1 mM [U-13C; U-15N] Tb 1-C-Grx1, 50 mM sodium phosphate, 150 mM sodium chloride, 10 mM DTT	90% H2O/10% D2O		7.0	ambient	298
11	2D (H)CB(CGCC)H-TOCSY (Phe-optimized)	1 mM [U-13C; U-15N] Tb 1-C-Grx1, 50 mM sodium phosphate, 150 mM sodium chloride, 10 mM DTT	90% H2O/10% D2O		7.0	ambient	298
12	3D (H)CCH-TOCSY (arom)	1 mM [U-13C; U-15N] Tb 1-C-Grx1, 50 mM sodium phosphate, 150 mM sodium chloride, 10 mM DTT	90% H2O/10% D2O		7.0	ambient	298
13	3D 1H-15N NOESY	1 mM [U-13C; U-15N] Tb 1-C-Grx1, 50 mM sodium phosphate, 150 mM sodium chloride, 10 mM DTT	90% H2O/10% D2O		7.0	ambient	298
14	3D 1H-13C NOESY( aliph)	1 mM [U-13C; U-15N] Tb 1-C-Grx1, 50 mM sodium phosphate, 150 mM sodium chloride, 10 mM DTT	90% H2O/10% D2O		7.0	ambient	298
15	3D 1H-13C NOESY (arom)	1 mM [U-13C; U-15N] Tb 1-C-Grx1, 50 mM sodium phosphate, 150 mM sodium chloride, 10 mM DTT	90% H2O/10% D2O		7.0	ambient	298

NMR Spectrometer Information
Spectrometer	Manufacturer	Model	Field Strength
1	Bruker	AVANCE	800
2	Bruker	AVANCE	900
3	Bruker	AVANCE	500

NMR Refinement
Method	Details	Software
molecular dynamics		CYANA

NMR Ensemble Information
Conformer Selection Criteria	target function
Conformers Calculated Total Number	100
Conformers Submitted Total Number	20
Representative Model	1 (lowest energy)

Computation: NMR Software
#	Classification	Version	Software Name	Author
1	structure solution	CYANA	2.1	Guntert, Mumenthaler and Wuthrich
2	refinement	Amber		Case, Darden, Cheatham, III, Simmerling, Wang, Duke, Luo, ... and Kollman
3	collection	TopSpin		Bruker Biospin
4	processing	TopSpin		Bruker Biospin
5	processing	NMRPipe		Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax
6	peak picking	UNIO'10	2.0.1	(UNIO) Torsten HERRMANN
7	structure solution	UNIO'10	2.0.1	(UNIO) Torsten HERRMANN
8	data analysis	CARA		Keller and Wuthrich

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.