Experiment: 7PRE

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	2D 1H-15N HSQC	25 mM potassium phosphate, 25 mM sodium chloride, 1 mM DTT, 480 uM [U-100% 13C; U-100% 15N] Nab3	90% H2O/10% D2O	53.5 mM	6.6	1 atm	308	Bruker AVANCE 800
2	2D 1H-13C HSQC	25 mM potassium phosphate, 25 mM sodium chloride, 1 mM DTT, 480 uM [U-100% 13C; U-100% 15N] Nab3	100% D2O	53.5 mM	6.6	1 atm	308	Bruker AVANCE 800
3	3D HNCA	25 mM potassium phosphate, 25 mM sodium chloride, 1 mM DTT, 480 uM [U-100% 13C; U-100% 15N] Nab3	90% H2O/10% D2O	53.5 mM	6.6	1 atm	308	Bruker AVANCE 800
4	3D HNCO	25 mM potassium phosphate, 25 mM sodium chloride, 1 mM DTT, 480 uM [U-100% 13C; U-100% 15N] Nab3	90% H2O/10% D2O	53.5 mM	6.6	1 atm	308	Bruker AVANCE 800
5	3D CBCA(CO)NH	25 mM potassium phosphate, 25 mM sodium chloride, 1 mM DTT, 480 uM [U-100% 13C; U-100% 15N] Nab3	90% H2O/10% D2O	53.5 mM	6.6	1 atm	308	Bruker AVANCE 800
6	3D HNCACB	25 mM potassium phosphate, 25 mM sodium chloride, 1 mM DTT, 480 uM [U-100% 13C; U-100% 15N] Nab3	90% H2O/10% D2O	53.5 mM	6.6	1 atm	308	Bruker AVANCE 800
7	3D HCCH-TOCSY	25 mM potassium phosphate, 25 mM sodium chloride, 1 mM DTT, 480 uM [U-100% 13C; U-100% 15N] Nab3	100% D2O	53.5 mM	6.6	1 atm	308	Bruker AVANCE 800
9	2D 1H-1H NOESY	25 mM potassium phosphate, 25 mM sodium chloride, 1 mM DTT, 480 uM Nab3	90% H2O/10% D2O	53.5 mM	6.6	1 atm	308	Bruker AVANCE 800
8	2D 1H-1H NOESY	25 mM potassium phosphate, 25 mM sodium chloride, 1 mM DTT, 480 uM Nab3	100% D2O	53.5 mM	6.6	1 atm	308	Bruker AVANCE 800

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

NMR Refinement
Method	Details	Software
simulated annealing		CYANA

NMR Ensemble Information
Conformer Selection Criteria	target function
Conformers Calculated Total Number	50
Conformers Submitted Total Number	20
Representative Model	1 (medoid)

Computation: NMR Software
#	Classification	Version	Software Name	Author
1	collection	TopSpin		Bruker Biospin
2	processing	NMRPipe		Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax
3	chemical shift assignment	CcpNmr Analysis		CCPN
4	structure calculation	CYANA		Guntert, Mumenthaler and Wuthrich

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.