Experiment: 1TM6

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	2D TOCSY	2.5mM protein, 2.7mM ZnCl, 10mM PO4 buffer	10% D2O; 90% H2O	2.7mM ZnCl; 10mM PO4 buffer	7.40	1 atm	298
2	2D NOESY	2.5mM protein, 2.7mM ZnCl, 10mM PO4 buffer	10% D2O; 90% H2O	2.7mM ZnCl; 10mM PO4 buffer	7.40	1 atm	298
3	Natural Abundance N-HSQC	2.5mM protein, 2.7mM ZnCl, 10mM PO4 buffer	10% D2O; 90% H2O	2.7mM ZnCl; 10mM PO4 buffer	6.03	1 atm	298
4	Natural Abundance C-HSQC	2.5mM protein, 2.7mM ZnCl, 10mM PO4 buffer	99% D20; 1% H20	2.7mM ZnCl; 10mM PO4 buffer	6.43	1 atm	298
5	Hydrogen Exchange	1.4mM protein, 1.6mM ZnCl, 10mM PO4 buffer	99.96% D2O	1.6mM ZnCl; 10mM PO4 buffer	6.14	1 atm	298
6	2D NOESY	2.5mM protein, 2.7mM ZnCl, 10mM PO4 buffer	99% D20; 1% H20	2.7mM ZnCl; 10mM PO4 buffer	6.43	1 atm	298
7	E-COSY	2.5mM protein, 2.7mM ZnCl, 10mM PO4 buffer	99% D20; 1% H20	2.7mM ZnCl; 10mM PO4 buffer	6.43	1 atm	298

NMR Spectrometer Information
Spectrometer	Manufacturer	Model	Field Strength
1	Varian	INOVA	500
2	Varian	INOVA	500
3	Varian	INOVA	500
4	Varian	INOVA	500

NMR Refinement
Method	Details	Software
standard x-plor protocol; 1. distance geometry sub-embed 2. distance geometry full embed 3. simulated annealing 4. simulated annealing refine		Felix

NMR Ensemble Information
Conformer Selection Criteria	structures with acceptable covalent geometry,structures with favorable non-bond energy,structures with the least restraint violations,structures with the lowest energy,target function
Conformers Calculated Total Number	500
Conformers Submitted Total Number	20
Representative Model	1 (closest to the average,fewest violations,lowest energy)

Computation: NMR Software
#	Classification	Version	Software Name	Author
1	data analysis	Felix	2000
2	refinement	X-PLOR	3.851

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.