Experiment: 2JSC

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	2D NOESY	1 mM CMTR, CADMIUM-RESPONSIVE TRANSCRIPTIONAL REGULATOR, 1 mM [U-100% 15N] CMTR, CADMIUM-RESPONSIVE TRANSCRIPTIONAL REGULATOR, 1 mM [U-13C; U-15N] CMTR, CADMIUM-RESPONSIVE TRANSCRIPTIONAL REGULATOR	90% H2O/10% D2O	50 Phosphate, 50 NaCl	7	ambient	312
2	3D_15N-SEPARATED_ NOESY	1 mM CMTR, CADMIUM-RESPONSIVE TRANSCRIPTIONAL REGULATOR, 1 mM [U-100% 15N] CMTR, CADMIUM-RESPONSIVE TRANSCRIPTIONAL REGULATOR, 1 mM [U-13C; U-15N] CMTR, CADMIUM-RESPONSIVE TRANSCRIPTIONAL REGULATOR	90% H2O/10% D2O	50 Phosphate, 50 NaCl	7	ambient	312
3	HNCA	1 mM CMTR, CADMIUM-RESPONSIVE TRANSCRIPTIONAL REGULATOR, 1 mM [U-100% 15N] CMTR, CADMIUM-RESPONSIVE TRANSCRIPTIONAL REGULATOR, 1 mM [U-13C; U-15N] CMTR, CADMIUM-RESPONSIVE TRANSCRIPTIONAL REGULATOR	90% H2O/10% D2O	50 Phosphate, 50 NaCl	7	ambient	312
4	HN(CO)CA	1 mM CMTR, CADMIUM-RESPONSIVE TRANSCRIPTIONAL REGULATOR, 1 mM [U-100% 15N] CMTR, CADMIUM-RESPONSIVE TRANSCRIPTIONAL REGULATOR, 1 mM [U-13C; U-15N] CMTR, CADMIUM-RESPONSIVE TRANSCRIPTIONAL REGULATOR	90% H2O/10% D2O	50 Phosphate, 50 NaCl	7	ambient	312
5	CBCA(CO)NH	1 mM CMTR, CADMIUM-RESPONSIVE TRANSCRIPTIONAL REGULATOR, 1 mM [U-100% 15N] CMTR, CADMIUM-RESPONSIVE TRANSCRIPTIONAL REGULATOR, 1 mM [U-13C; U-15N] CMTR, CADMIUM-RESPONSIVE TRANSCRIPTIONAL REGULATOR	90% H2O/10% D2O	50 Phosphate, 50 NaCl	7	ambient	312
6	HNCO	1 mM CMTR, CADMIUM-RESPONSIVE TRANSCRIPTIONAL REGULATOR, 1 mM [U-100% 15N] CMTR, CADMIUM-RESPONSIVE TRANSCRIPTIONAL REGULATOR, 1 mM [U-13C; U-15N] CMTR, CADMIUM-RESPONSIVE TRANSCRIPTIONAL REGULATOR	90% H2O/10% D2O	50 Phosphate, 50 NaCl	7	ambient	312
7	3D_13C- SEPARATED_NOESY	1 mM CMTR, CADMIUM-RESPONSIVE TRANSCRIPTIONAL REGULATOR, 1 mM [U-100% 15N] CMTR, CADMIUM-RESPONSIVE TRANSCRIPTIONAL REGULATOR, 1 mM [U-13C; U-15N] CMTR, CADMIUM-RESPONSIVE TRANSCRIPTIONAL REGULATOR	90% H2O/10% D2O	50 Phosphate, 50 NaCl	7	ambient	312
8	CCH-TOCSY	1 mM CMTR, CADMIUM-RESPONSIVE TRANSCRIPTIONAL REGULATOR, 1 mM [U-100% 15N] CMTR, CADMIUM-RESPONSIVE TRANSCRIPTIONAL REGULATOR, 1 mM [U-13C; U-15N] CMTR, CADMIUM-RESPONSIVE TRANSCRIPTIONAL REGULATOR	90% H2O/10% D2O	50 Phosphate, 50 NaCl	7	ambient	312

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

NMR Refinement
Method	Details	Software
TORSION ANGLE DYNAMICS COUPLED WITH SIMULATED ANNEALING FOLLOWED BY RESTRAINED ENERGY MINIMIZATION	1832 MEANINGFUL PROTON-PROTON DISTANCE RESTRAINTS, 103 DIHEDRAL ANGLES RESTRAINTS AND 28 PROTON PAIRS STEREOSPECIFICALLY ASSIGNED WERE USED FOR STRUCTURE CALCULATIONS OF THE MONOMER. INTRA-SUBUNIT NOES, DIHEDRAL ANGLE RESTRAINTS AND PROTON PAIRS STEREOSPECIFICALLY ASSIGNED WERE THEN DUPLICATED FOR EACH SUBUNIT IN THE STRUCTURE CALCULATIONS OF THE DIMER	Amber

NMR Ensemble Information
Conformer Selection Criteria	target function
Conformers Calculated Total Number	300
Conformers Submitted Total Number	30
Representative Model	1 (fewest violations)

Computation: NMR Software
#	Classification	Version	Software Name	Author
1	refinement	Amber	8.0	Case, D.A. et al.
2	processing	XwinNMR	3.1	Bruker Biospin
3	chemical shift assignment	XEASY	1.3	Bartels et al.
4	data analysis	XEASY	1.3	Bartels et al.
5	data analysis	CARA	1.4	Keller and Wuthrich
6	structure solution	CYANA	1.1	Guntert, Mumenthaler and Wuthrich

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.