Experiment: 2L30

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	2D 1H-15N HSQC	50 mM [U-99% 2H] TRIS-1, 200 mM sodium chloride-2, 150 uM zinc sulfate-3, 4 mM [U-99% 2H] DTT-4	95% H2O/5% D2O	0.201	7.0	ambient	300
2	2D 1H-13C HSQC aliphatic	50 mM [U-99% 2H] TRIS-1, 200 mM sodium chloride-2, 150 uM zinc sulfate-3, 4 mM [U-99% 2H] DTT-4	95% H2O/5% D2O	0.201	7.0	ambient	300
3	2D 1H-13C HSQC aromatic	50 mM [U-99% 2H] TRIS-1, 200 mM sodium chloride-2, 150 uM zinc sulfate-3, 4 mM [U-99% 2H] DTT-4	95% H2O/5% D2O	0.201	7.0	ambient	300
4	2D 1H-1H NOESY	50 mM [U-99% 2H] TRIS-1, 200 mM sodium chloride-2, 150 uM zinc sulfate-3, 4 mM [U-99% 2H] DTT-4	95% H2O/5% D2O	0.201	7.0	ambient	300
5	2D 1H-1H NOESY 15N-filtered	50 mM [U-99% 2H] TRIS-1, 200 mM sodium chloride-2, 150 uM zinc sulfate-3, 4 mM [U-99% 2H] DTT-4	95% H2O/5% D2O	0.201	7.0	ambient	300
6	3D CBCAHN	50 mM [U-99% 2H] TRIS-1, 200 mM sodium chloride-2, 150 uM zinc sulfate-3, 4 mM [U-99% 2H] DTT-4	95% H2O/5% D2O	0.201	7.0	ambient	300
7	3D CBCA(CO)NH	50 mM [U-99% 2H] TRIS-1, 200 mM sodium chloride-2, 150 uM zinc sulfate-3, 4 mM [U-99% 2H] DTT-4	95% H2O/5% D2O	0.201	7.0	ambient	300
8	3D HBHAHN	50 mM [U-99% 2H] TRIS-1, 200 mM sodium chloride-2, 150 uM zinc sulfate-3, 4 mM [U-99% 2H] DTT-4	95% H2O/5% D2O	0.201	7.0	ambient	300
9	3D HBHA(CO)NH	50 mM [U-99% 2H] TRIS-1, 200 mM sodium chloride-2, 150 uM zinc sulfate-3, 4 mM [U-99% 2H] DTT-4	95% H2O/5% D2O	0.201	7.0	ambient	300
10	3D [1H-13C-1H] HCCH-TOCSY	50 mM [U-99% 2H] TRIS-1, 200 mM sodium chloride-2, 150 uM zinc sulfate-3, 4 mM [U-99% 2H] DTT-4	95% H2O/5% D2O	0.201	7.0	ambient	300
11	3D [13C-13C-1H] HCCH-TOCSY	50 mM [U-99% 2H] TRIS-1, 200 mM sodium chloride-2, 150 uM zinc sulfate-3, 4 mM [U-99% 2H] DTT-4	95% H2O/5% D2O	0.201	7.0	ambient	300
12	3D 1H-15N NOESY	50 mM [U-99% 2H] TRIS-1, 200 mM sodium chloride-2, 150 uM zinc sulfate-3, 4 mM [U-99% 2H] DTT-4	95% H2O/5% D2O	0.201	7.0	ambient	300
13	3D 1H-13C NOESY aliphatic	50 mM [U-99% 2H] TRIS-1, 200 mM sodium chloride-2, 150 uM zinc sulfate-3, 4 mM [U-99% 2H] DTT-4	95% H2O/5% D2O	0.201	7.0	ambient	300
14	3D 1H-13C NOESY aromatic	50 mM [U-99% 2H] TRIS-1, 200 mM sodium chloride-2, 150 uM zinc sulfate-3, 4 mM [U-99% 2H] DTT-4	95% H2O/5% D2O	0.201	7.0	ambient	300

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

NMR Refinement
Method	Details	Software
simulated annealing		ATNOSCANDID

NMR Ensemble Information
Conformer Selection Criteria	structures with the lowest energy
Conformers Calculated Total Number	50
Conformers Submitted Total Number	30
Representative Model	1 (lowest energy)

Computation: NMR Software
#	Classification	Version	Software Name	Author
1	structure solution	ATNOSCANDID		Herrmann, Guntert and Wuthrich
2	structure solution	X-PLOR NIH		Schwieters, Kuszewski, Tjandra and Clore
3	refinement	Amber

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.