Experiment: 1TOT

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	3D_13C-separated_NOESY	2.3 mM solutions in degassed 10 mM Tris-d11 pH 6.8, 200 M ZnCl2, 10 mM DTT-d10, 0.05% w/v sodium azide	94 % H2O, 6 % D2O	10 mM	6.8	ambient	298
2	3D_15N-separated_NOESY	2.3 mM solutions in degassed 10 mM Tris-d11 pH 6.8, 200 M ZnCl2, 10 mM DTT-d10, 0.05% w/v sodium azide	94 % H2O, 6 % D2O	10 mM	6.8	ambient	298
3	HBHA(CCCO)NH TOSCY	2.3 mM solutions in degassed 10 mM Tris-d11 pH 6.8, 200 M ZnCl2, 10 mM DTT-d10, 0.05% w/v sodium azide	94 % H2O, 6 % D2O	10 mM	6.8	ambient	298
4	CCONH TOCSY	2.3 mM solutions in degassed 10 mM Tris-d11 pH 6.8, 200 M ZnCl2, 10 mM DTT-d10, 0.05% w/v sodium azide	94 % H2O, 6 % D2O	10 mM	6.8	ambient	298
5	HCCH TOSCSY	2.3 mM solutions in degassed 10 mM Tris-d11 pH 6.8, 200 M ZnCl2, 10 mM DTT-d10, 0.05% w/v sodium azide	94 % H2O, 6 % D2O	10 mM	6.8	ambient	298
6	HCCH COSY	2.3 mM solutions in degassed 10 mM Tris-d11 pH 6.8, 200 M ZnCl2, 10 mM DTT-d10, 0.05% w/v sodium azide	94 % H2O, 6 % D2O	10 mM	6.8	ambient	298
7	HNCO	2.3 mM solutions in degassed 10 mM Tris-d11 pH 6.8, 200 M ZnCl2, 10 mM DTT-d10, 0.05% w/v sodium azide	94 % H2O, 6 % D2O	10 mM	6.8	ambient	298
8	HN(CA)CO	2.3 mM solutions in degassed 10 mM Tris-d11 pH 6.8, 200 M ZnCl2, 10 mM DTT-d10, 0.05% w/v sodium azide	94 % H2O, 6 % D2O	10 mM	6.8	ambient	298
9	CBCACONH	2.3 mM solutions in degassed 10 mM Tris-d11 pH 6.8, 200 M ZnCl2, 10 mM DTT-d10, 0.05% w/v sodium azide	94 % H2O, 6 % D2O	10 mM	6.8	ambient	298
10	HNCACB	2.3 mM solutions in degassed 10 mM Tris-d11 pH 6.8, 200 M ZnCl2, 10 mM DTT-d10, 0.05% w/v sodium azide	94 % H2O, 6 % D2O	10 mM	6.8	ambient	298

NMR Spectrometer Information
Spectrometer	Manufacturer	Model	Field Strength
1	Bruker	DRX	600
2	Bruker	AMX	500

NMR Refinement
Method	Details	Software
torsion angle dynamics and simulated annealing	The calculated structures are based on a total of 1846 NOEs, and include duplicate NOEs. 441 intraresidue, 328 sequential, 157 medium range, 386 long range, 534 ambigous, 5 defined hydrogen bonds from H/D exchange and 29 Phi and 29 Psi constraints and 22 Chi1 constraints.	DYANA

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

Additional NMR Experimental Information
Details	This structure was determined using standard 3D homonuclear techniques, and by Cd113 NMR of a cadmium substituted sample to confirm metal coordinating ligands and coordinating atoms.

Computation: NMR Software
#	Classification	Version	Software Name	Author
1	structure solution	DYANA	1.0	Guntert
2	data analysis	SANE	1.0	Duggan
3	structure solution	Amber	8.0	Case
4	processing	NMRPipe	1.0	Delaglio
5	data analysis	NMRView	5.04	Johnson
6	refinement	Amber	8.0	Case

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.