Experiment: 2L6J

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	2D 1H-15N HSQC	1 mM [U-99% 15N] Tah1-1, 2 mM Ac-MEEVD-2, 25 mM sodium phosphate-3, 100 mM sodium chloride-4	90% H2O/10% D2O	0.1375	8	ambient	293
2	2D 1H-13C HSQC	1 mM [U-99% 15N] Tah1-1, 2 mM Ac-MEEVD-2, 25 mM sodium phosphate-3, 100 mM sodium chloride-4	90% H2O/10% D2O	0.1375	8	ambient	293
3	2D 1H-1H NOESY	800 uM Tah1-9, 1.6 mM Ac-MEEVD-10, 25 mM sodium phosphate-11, 100 mM sodium chloride-12	90% H2O/10% D2O	0.1375	8	ambient	293
4	3D CBCA(CO)NH	1 mM [U-99% 13C; U-99% 15N] Tah1-5, 2 mM Ac-MEEVD-6, 25 mM sodium phosphate-7, 100 mM sodium chloride-8	90% H2O/10% D2O	0.1375	8	ambient	293
5	3D HNCO	1 mM [U-99% 13C; U-99% 15N] Tah1-5, 2 mM Ac-MEEVD-6, 25 mM sodium phosphate-7, 100 mM sodium chloride-8	90% H2O/10% D2O	0.1375	8	ambient	293
6	3D HNCA	1 mM [U-99% 13C; U-99% 15N] Tah1-5, 2 mM Ac-MEEVD-6, 25 mM sodium phosphate-7, 100 mM sodium chloride-8	90% H2O/10% D2O	0.1375	8	ambient	293
7	3D HNCACB	1 mM [U-99% 13C; U-99% 15N] Tah1-5, 2 mM Ac-MEEVD-6, 25 mM sodium phosphate-7, 100 mM sodium chloride-8	90% H2O/10% D2O	0.1375	8	ambient	293
8	3D HBHA(CO)NH	1 mM [U-99% 13C; U-99% 15N] Tah1-5, 2 mM Ac-MEEVD-6, 25 mM sodium phosphate-7, 100 mM sodium chloride-8	90% H2O/10% D2O	0.1375	8	ambient	293
9	3D H(CCO)NH	1 mM [U-99% 13C; U-99% 15N] Tah1-5, 2 mM Ac-MEEVD-6, 25 mM sodium phosphate-7, 100 mM sodium chloride-8	90% H2O/10% D2O	0.1375	8	ambient	293
10	3D HCCH-TOCSY	1 mM [U-98% 13C; U-98% 15N] Tah1-13, 2 mM Ac-MEEVD-14, 25 mM sodium phosphate-15, 100 mM sodium chloride-16	100% D2O	0.1375	8	ambient	293
11	3D 1H-15N NOESY	1 mM [U-99% 15N] Tah1-1, 2 mM Ac-MEEVD-2, 25 mM sodium phosphate-3, 100 mM sodium chloride-4	90% H2O/10% D2O	0.1375	8	ambient	293
12	3D 1H-13C NOESY aliphatic	1 mM [U-98% 13C; U-98% 15N] Tah1-13, 2 mM Ac-MEEVD-14, 25 mM sodium phosphate-15, 100 mM sodium chloride-16	100% D2O	0.1375	8	ambient	293
13	2D 15N edited 1H-1H NOESY	1 mM [U-99% 15N] Tah1-1, 2 mM Ac-MEEVD-2, 25 mM sodium phosphate-3, 100 mM sodium chloride-4	90% H2O/10% D2O	0.1375	8	ambient	293
14	2D 13C-13C COSY	1 mM [U-99% 13C; U-99% 15N] Tah1-5, 2 mM Ac-MEEVD-6, 25 mM sodium phosphate-7, 100 mM sodium chloride-8	90% H2O/10% D2O	0.1375	8	ambient	293
15	3D 1H-13C NOESY aromatic	1 mM [U-98% 13C; U-98% 15N] Tah1-13, 2 mM Ac-MEEVD-14, 25 mM sodium phosphate-15, 100 mM sodium chloride-16	100% D2O	0.1375	8	ambient	293

NMR Spectrometer Information
Spectrometer	Manufacturer	Model	Field Strength
1	Bruker	AVANCE	600
2	Bruker	AVANCE	900

NMR Refinement
Method	Details	Software
simulated annealing, molecular dynamics		CARA

NMR Ensemble Information
Conformer Selection Criteria	structures with the lowest energy
Conformers Calculated Total Number	500
Conformers Submitted Total Number	20
Representative Model	1 (lowest energy)

Computation: NMR Software
#	Classification	Version	Software Name	Author
1	chemical shift assignment	CARA	1.8.4	Prof. W thrich Group
2	collection	TopSpin	1.3	Bruker Biospin
3	processing	TopSpin	1.3	Bruker Biospin
4	peak picking	UNIO	1.0.4	Torsten Herrmann Copyright 2002-2010
5	data analysis	UNIO	1.0.4	Torsten Herrmann Copyright 2002-2010
6	structure solution	UNIO	1.0.4	Torsten Herrmann Copyright 2002-2010
7	structure solution	CYANA	2.1	Guntert, Mumenthaler and Wuthrich
8	refinement	CYANA	2.1	Guntert, Mumenthaler and Wuthrich
9	refinement	Amber	10	Case, Darden, Cheatham, III, Simmerling, Wang, Duke, Luo, ... and Kollm
10	data analysis	TALOS	original	Cornilescu, Delaglio and Bax

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.