Experiment: 5LME

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	2D TOCSY	500 uM C-ter piggyBac, 1500 uM ZnCl2, 5 mM DTT, 200 mM sodium chloride, 10 % 100% labelling D2O	90% H2O/10% D2O	200 mM	6.5	1 atm	293	Bruker AVANCE II 950
2	2D NOESY	500 uM C-ter piggyBac, 1500 uM ZnCl2, 5 mM DTT, 200 mM sodium chloride, 10 % 100% labelling D2O	90% H2O/10% D2O	200 mM	6.5	1 atm	293	Bruker AVANCE II 950
3	2D DOSY	500 uM C-ter piggyBac, 1500 uM ZnCl2, 5 mM DTT, 200 mM sodium chloride, 10 % 100% labelling D2O	90% H2O/10% D2O	200 mM	6.7	1 atm	293	Bruker AVANCE II 800
4	2D HMQC	500 uM C-ter piggyBac, 1500 uM ZnCl2, 5 mM DTT, 200 mM sodium chloride, 10 % 100% labelling D2O	90% H2O/10% D2O	200 mM	6.7	1 atm	293	Bruker AVANCE II 950
5	2D HMQC	500 uM C-ter piggyBac, 1500 uM ZnCl2, 5 mM DTT, 200 mM sodium chloride, 10 % 100% labelling D2O	90% H2O/10% D2O	200 mM	6.7	1 atm	293	Bruker AVANCE II 800

NMR Spectrometer Information
Spectrometer	Manufacturer	Model	Field Strength
1	Bruker	AVANCE II	800
2	Bruker	AVANCE II	950

NMR Refinement
Method	Details	Software
simulated annealing	Two-state ensemble. Simultaneously optimized states are represented by successive models (1 and 2, 3 and 4 etc.), where odd numbers indicate state KF and even numbers state IF.	ARIA

NMR Ensemble Information
Conformer Selection Criteria	structures with the lowest energy
Conformers Calculated Total Number	4000
Conformers Submitted Total Number	24
Representative Model	1 (closest to the average)

Computation: NMR Software
#	Classification	Version	Software Name	Author
1	chemical shift assignment	CcpNmr Analysis	2.3.1	CCPN
2	structure calculation	ARIA	2.3	Linge, O'Donoghue and Nilges

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.