Experiment: 1WMT

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	2D NOESY	4.7mM IsTX	90% H2O/10% D2O		3.91	atmospheric atm	298
2	2D TOCSY	4.7mM IsTX	90% H2O/10% D2O		3.91	atmospheric atm	298
3	DQF-COSY	4.7mM IsTX	90% H2O/10% D2O		3.91	atmospheric atm	298
4	1H13C HSQC	4.7mM IsTX	90% H2O/10% D2O		3.91	atmospheric atm	298

NMR Spectrometer Information
Spectrometer	Manufacturer	Model	Field Strength
1	Bruker	DMX	750
2	Bruker	DMX	500

NMR Refinement
Method	Details	Software
tarsion angle dynamics, simulated annealing	conjugate gradient minimization	XPLOR-NIH

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)

Computation: NMR Software
#	Classification	Version	Software Name	Author
1	structure solution	XPLOR-NIH	2.0.5
2	refinement	XPLOR-NIH	2.0.5

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 R01GM157729.