Experiment: 5YZ9

SOLUTION NMR - SOLUTION SCATTERING

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	2D 1H-15N HSQC	20 mM PBS, 100 mM sodium chloride	90% H2O/10% D2O	100 mM	6.8	760 mmHg	303	Bruker AVANCE III 600
2	3D HNCO	20 mM PBS, 100 mM sodium chloride	90% H2O/10% D2O	100 mM	6.8	760 mmHg	303	Bruker AVANCE III 850
3	3D HNCACB	20 mM PBS, 100 mM sodium chloride	90% H2O/10% D2O	100 mM	6.8	760 mmHg	303	Bruker AVANCE III 850
4	3D CBCA(CO)NH	20 mM PBS, 100 mM sodium chloride	90% H2O/10% D2O	100 mM	6.8	760 mmHg	303	Bruker AVANCE III 850
5	3D H(CCO)NH	20 mM PBS, 100 mM sodium chloride	90% H2O/10% D2O	100 mM	6.8	760 mmHg	303	Bruker AVANCE III 600
6	3D 1H-15N NOESY	20 mM PBS, 100 mM sodium chloride	90% H2O/10% D2O	100 mM	6.8	760 mmHg	303	Bruker AVANCE III 850
7	3D 1H-13C NOESY	20 mM PBS, 100 mM sodium chloride	90% H2O/10% D2O	100 mM	6.8	760 mmHg	303	Bruker AVANCE III 850

NMR Spectrometer Information
Spectrometer	Manufacturer	Model	Field Strength
1	Bruker	AVANCE III	600
2	Bruker	AVANCE III	850

NMR Refinement
Method	Details	Software
simulated annealing		X-PLOR NIH

NMR Ensemble Information
Conformer Selection Criteria	structures with the lowest energy
Conformers Calculated Total Number	960
Conformers Submitted Total Number	25
Representative Model	15 (closest to the average)

Computation: NMR Software
#	Classification	Version	Software Name	Author
1	refinement	X-PLOR NIH		Schwieters, Kuszewski, Tjandra and Clore
2	structure calculation	X-PLOR NIH		Schwieters, Kuszewski, Tjandra and Clore
3	chemical shift assignment	CcpNMR		CCPN
4	peak picking	CcpNMR		CCPN

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.