Experiment: 5Y70

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	3D 1H-15N TOCSY	500 uM [U-99% 13C; U-99% 15N] KMP-11, 150 mM DPC	90% H2O/10% D2O	200 mM	6.5	1 Pa	313	Bruker AVANCE 800
2	3D 1H-15N NOESY	500 uM [U-99% 13C; U-99% 15N] KMP-11, 150 mM DPC	90% H2O/10% D2O	200 mM	6.5	1 Pa	313	Bruker AVANCE 800
3	3D CBCA(CO)NH	500 uM [U-99% 13C; U-99% 15N] KMP-11, 150 mM DPC	90% H2O/10% D2O	200 mM	6.5	1 Pa	313	Bruker AVANCE 800
4	3D HNCACB	500 uM [U-99% 13C; U-99% 15N] KMP-11, 150 mM DPC	90% H2O/10% D2O	200 mM	6.5	1 Pa	313	Bruker AVANCE 800

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

NMR Refinement
Method	Details	Software
molecular dynamics		Amber

NMR Ensemble Information
Conformer Selection Criteria	target function
Conformers Calculated Total Number	50
Conformers Submitted Total Number	15
Representative Model	1 (target function)

Computation: NMR Software
#	Classification	Version	Software Name	Author
1	chemical shift assignment	CcpNMR	2.4.1	CCPN
2	structure calculation	CYANA	2	Guntert, Mumenthaler and Wuthrich
3	refinement	Amber	10	Case, Darden, Cheatham III, Simmerling, Wang, Duke, Luo, ... and Kollman

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.