Experiment: 5K57

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	2D 1H-15N HSQC	280 uM [U-13C; U-15N] hdd	90% H2O/10% D2O	200 mM	7.4	1 atm	298	Bruker AVANCE III 600
2	3D CBCA(CO)NH	280 uM [U-13C; U-15N] hdd	90% H2O/10% D2O	200 mM	7.4	1 atm	298	Bruker AVANCE III 600
3	3D HNCACB	280 uM [U-13C; U-15N] hdd	90% H2O/10% D2O	200 mM	7.4	1 atm	298	Bruker AVANCE III 600
4	3D HNCO	280 uM [U-13C; U-15N] hdd	90% H2O/10% D2O	200 mM	7.4	1 atm	298	Bruker AVANCE III 600
5	3D HN(CA)CO	280 uM [U-13C; U-15N] hdd	90% H2O/10% D2O	200 mM	7.4	1 atm	298	Bruker AVANCE III 600
6	3D HCCH-TOCSY	280 uM [U-13C; U-15N] hdd	90% H2O/10% D2O	200 mM	7.4	1 atm	298	Bruker AVANCE III 600
8	3D 1H-15N NOESY	280 uM [U-13C; U-15N] hdd	90% H2O/10% D2O	200 mM	7.4	1 atm	298	Bruker AVANCE III 850
7	3D 1H-13C NOESY	280 uM [U-13C; U-15N] hdd	90% H2O/10% D2O	200 mM	7.4	1 atm	298	Bruker AVANCE III 850

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

NMR Refinement
Method	Details	Software
simulated annealing		YASARA

NMR Ensemble Information
Conformer Selection Criteria	structures with the lowest energy
Conformers Calculated Total Number	100
Conformers Submitted Total Number	30
Representative Model	1 (lowest energy)

Computation: NMR Software
#	Classification	Version	Software Name	Author
1	collection	TopSpin		Bruker Biospin
2	processing	TopSpin		Bruker Biospin
5	chemical shift assignment	Sparky		Goddard
3	structure calculation	CYANA		Guntert, Mumenthaler and Wuthrich
4	refinement	YASARA		Hoegenauer, Koraimann, Kungl, Vriend

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.