5ML1

NMR Structure of the Littorina littorea metallothionein, a snail MT folding into three distinct domains

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	2D 1H-15N HSQC	0.5 mM [U-99% 15N] Ll-MT	90% H2O/10% D2O	20 mM	7.0	1 bar	298	Bruker AVANCE 700
2	2D 1H-13C HSQC aliphatic	0.5 mM [U-99% 13C; U-99% 15N] Metallothionein from Littorina Littorea	90% H2O/10% D2O	20 mM	7.0	1 bar	298	Bruker AVANCE 700
3	3D CBCA(CO)NH	0.5 mM [U-99% 13C; U-99% 15N] Metallothionein from Littorina Littorea	90% H2O/10% D2O	20 mM	7.0	1 bar	298	Bruker AVANCE 700
13	3D HBHA(CO)NH	0.5 mM [U-99% 13C; U-99% 15N] Metallothionein from Littorina Littorea	90% H2O/10% D2O	20 mM	7.0	1 bar	298	Bruker AVANCE 700
4	3D HNCACB	0.5 mM [U-99% 13C; U-99% 15N] Metallothionein from Littorina Littorea	90% H2O/10% D2O	20 mM	7.0	1 bar	298	Bruker AVANCE 700
5	3D HNCO	0.5 mM [U-99% 13C; U-99% 15N] Metallothionein from Littorina Littorea	90% H2O/10% D2O	20 mM	7.0	1 bar	298	Bruker AVANCE 700
9	3D HN(CA)CO	0.5 mM [U-99% 13C; U-99% 15N] Metallothionein from Littorina Littorea	90% H2O/10% D2O	20 mM	7.0	1 bar	298	Bruker AVANCE 700
10	3D HCCH-TOCSY	0.5 mM [U-99% 13C; U-99% 15N] Metallothionein from Littorina Littorea	90% H2O/10% D2O	20 mM	7.0	1 bar	298	Bruker AVANCE 700
11	113Cd-1H HSQC	2 mM [U-99% 15N]113Cd Metallothionein from Littorina Littorea	90% H2O/10% D2O	20 mM	7.0	1 bar	298	Bruker AVANCE II 500
12	113Cd-HSQC-TOCSY	2 mM [U-99% 15N]113Cd Metallothionein from Littorina Littorea	90% H2O/10% D2O	20 mM	7.0	1 bar	298	Bruker AVANCE II 500
8	3D 1H-13C NOESY aliphatic	0.5 mM [U-99% 13C; U-99% 15N] Metallothionein from Littorina Littorea	90% H2O/10% D2O	20 mM	7.0	1 bar	298	Bruker AVANCE 700
7	3D 1H-15N NOESY	0.5 mM [U-99% 15N] Ll-MT	90% H2O/10% D2O	20 mM	7.0	1 bar	298	Bruker AVANCE 700

NMR Spectrometer Information
Spectrometer	Manufacturer	Model	Field Strength
1	Bruker	AVANCE	700
2	Bruker	AVANCE	600
3	Bruker	AVANCE II	500

NMR Ensemble Information
Conformer Selection Criteria
Conformers Calculated Total Number
Conformers Submitted Total Number	20

Computation: NMR Software
#	Classification	Version	Software Name	Author
1	chemical shift assignment	CARA	1.9.0 Beta 7	Keller and Wuethrich
6	chemical shift assignment	CcpNmr Analysis	2.4 release 2	CCPN
5	structure calculation	CYANA	3.97	Guentert, Mumenthaler and Wuethrich
7	geometry optimization	CNS-XPLOR		Bruenger and Schwieters

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.