Experiment: 2JMO

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	2D 1H-15N HSQC	0.2 mM [U-100% 13C, U-100% 15N] IBR, 25 mM sodium phosphate, 100 mM sodium chloride, 1 mM DTT, 0.033 mM DSS, 90% H2O, 10% D2O	90% H2O/10% D2O	100 mM NaCl, 25 mM Na2HPO4	6.95	ambient	298
2	2D 1H-13C HSQC	0.2 mM [U-100% 13C, U-100% 15N] IBR, 25 mM sodium phosphate, 100 mM sodium chloride, 1 mM DTT, 0.033 mM DSS	100% D2O	100 mM NaCl, 25 mM Na2HPO4	6.95	ambient	298
3	3D HNCO	0.2 mM [U-100% 13C, U-100% 15N] IBR, 25 mM sodium phosphate, 100 mM sodium chloride, 1 mM DTT, 0.033 mM DSS, 90% H2O, 10% D2O	90% H2O/10% D2O	100 mM NaCl, 25 mM Na2HPO4	6.95	ambient	298
4	3D HNCA	0.2 mM [U-100% 13C, U-100% 15N] IBR, 25 mM sodium phosphate, 100 mM sodium chloride, 1 mM DTT, 0.033 mM DSS, 90% H2O, 10% D2O	90% H2O/10% D2O	100 mM NaCl, 25 mM Na2HPO4	6.95	ambient	298
5	3D HNCACB	0.2 mM [U-100% 13C, U-100% 15N] IBR, 25 mM sodium phosphate, 100 mM sodium chloride, 1 mM DTT, 0.033 mM DSS, 90% H2O, 10% D2O	90% H2O/10% D2O	100 mM NaCl, 25 mM Na2HPO4	6.95	ambient	298
6	3D CBCA(CO)NH	0.2 mM [U-100% 13C, U-100% 15N] IBR, 25 mM sodium phosphate, 100 mM sodium chloride, 1 mM DTT, 0.033 mM DSS, 90% H2O, 10% D2O	90% H2O/10% D2O	100 mM NaCl, 25 mM Na2HPO4	6.95	ambient	298
7	3D H(CCO)NH	0.2 mM [U-100% 13C, U-100% 15N] IBR, 25 mM sodium phosphate, 100 mM sodium chloride, 1 mM DTT, 0.033 mM DSS, 90% H2O, 10% D2O	90% H2O/10% D2O	100 mM NaCl, 25 mM Na2HPO4	6.95	ambient	298
8	3D C(CO)NH	0.2 mM [U-100% 13C, U-100% 15N] IBR, 25 mM sodium phosphate, 100 mM sodium chloride, 1 mM DTT, 0.033 mM DSS, 90% H2O, 10% D2O	90% H2O/10% D2O	100 mM NaCl, 25 mM Na2HPO4	6.95	ambient	298
9	3D HCCH-TOCSY	0.2 mM [U-100% 13C, U-100% 15N] IBR, 25 mM sodium phosphate, 100 mM sodium chloride, 1 mM DTT, 0.033 mM DSS	100% D2O	100 mM NaCl, 25 mM Na2HPO4	6.95	ambient	298
10	3D HBCBCHCDHD	0.2 mM [U-100% 13C, U-100% 15N] IBR, 25 mM sodium phosphate, 100 mM sodium chloride, 1 mM DTT, 0.033 mM DSS	100% D2O	100 mM NaCl, 25 mM Na2HPO4	6.95	ambient	298
11	2D NOESY	0.2 mM [U-100% 13C, U-100% 15N] IBR, 25 mM sodium phosphate, 100 mM sodium chloride, 1 mM DTT, 0.033 mM DSS	100% D2O	100 mM NaCl, 25 mM Na2HPO4	6.95	ambient	298
12	3D 1H-15N NOESY	0.2 mM [U-100% 13C, U-100% 15N] IBR, 25 mM sodium phosphate, 100 mM sodium chloride, 1 mM DTT, 0.033 mM DSS, 90% H2O, 10% D2O	90% H2O/10% D2O	100 mM NaCl, 25 mM Na2HPO4	6.95	ambient	298
13	3D 1H-13C NOESY	0.2 mM [U-100% 13C, U-100% 15N] IBR, 25 mM sodium phosphate, 100 mM sodium chloride, 1 mM DTT, 0.033 mM DSS	100% D2O	100 mM NaCl, 25 mM Na2HPO4	6.95	ambient	298

NMR Spectrometer Information
Spectrometer	Manufacturer	Model	Field Strength
1	Varian	INOVA	600

NMR Refinement
Method	Details	Software
simulated annealing, torsion angle dynamics	The authors state that they used a CYANA residue library with a modified Cysteine - zinc ligand for use in the structure calculations. These were the angles and lengths listed.	VNMR

NMR Ensemble Information
Conformer Selection Criteria	target function
Conformers Calculated Total Number	200
Conformers Submitted Total Number	20
Representative Model	1 (closest to the average)

Computation: NMR Software
#	Classification	Version	Software Name	Author
1	structure solution	VNMR	6.1b	Varian
2	data analysis	NMRView	5.0.4.sol7	Johnson, One Moon Scientific
3	processing	NMRView	5.0.4.sol7	Johnson, One Moon Scientific
4	processing	NMRPipe	2.3	Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax
5	refinement	CYANA	2.5.4	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.