Experiment: 6PQ2

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	2D 1H-15N HSQC	1 mM [U-100% 13C; U-100% 15N] L11-K20_CBD1, 20 mM potassium phosphate, 75 mM potassium chloride, 0.04 % sodium azide	90% H2O/10% D2O	100 mM	7.0	1 atm	298	Bruker AVANCE NEO 700
12	2D 1H-13C HSQC	1 mM [U-100% 13C; U-100% 15N] L11-K20_CBD1, 20 mM potassium phosphate, 75 mM potassium chloride, 0.04 % sodium azide	90% H2O/10% D2O	100 mM	7.0	1 atm	298	Bruker AVANCE NEO 700
11	3D 1H-13C NOESY	1 mM [U-100% 13C; U-100% 15N] L11-K20_CBD1, 20 mM potassium phosphate, 75 mM potassium chloride, 0.04 % sodium azide	90% H2O/10% D2O	100 mM	7.0	1 atm	298	Bruker AVANCE NEO 700
10	3D 1H-15N NOESY	1 mM [U-100% 13C; U-100% 15N] L11-K20_CBD1, 20 mM potassium phosphate, 75 mM potassium chloride, 0.04 % sodium azide	90% H2O/10% D2O	100 mM	7.0	1 atm	298	Bruker AVANCE NEO 700
9	3D HBHA(CO)NH	1 mM [U-100% 13C; U-100% 15N] L11-K20_CBD1, 20 mM potassium phosphate, 75 mM potassium chloride, 0.04 % sodium azide	90% H2O/10% D2O	100 mM	7.0	1 atm	298	Bruker AVANCE NEO 700
8	3D HNCO	1 mM [U-100% 13C; U-100% 15N] L11-K20_CBD1, 20 mM potassium phosphate, 75 mM potassium chloride, 0.04 % sodium azide	90% H2O/10% D2O	100 mM	7.0	1 atm	298	Bruker AVANCE NEO 700
7	3D CCH-NOESY	1 mM [U-100% 13C; U-100% 15N] L11-K20_CBD1, 20 mM potassium phosphate, 75 mM potassium chloride, 0.04 % sodium azide	90% H2O/10% D2O	100 mM	7.0	1 atm	298	Bruker AVANCE NEO 700
6	3D HNCACB	1 mM [U-100% 13C; U-100% 15N] L11-K20_CBD1, 20 mM potassium phosphate, 75 mM potassium chloride, 0.04 % sodium azide	90% H2O/10% D2O	100 mM	7.0	1 atm	298	Bruker AVANCE NEO 700
2	3D C(CO)NH TOCSY	1 mM [U-100% 13C; U-100% 15N] L11-K20_CBD1, 20 mM potassium phosphate, 75 mM potassium chloride, 0.04 % sodium azide	90% H2O/10% D2O	100 mM	7.0	1 atm	298	Bruker AVANCE NEO 700
3	3D CCH-TOCSY	1 mM [U-100% 13C; U-100% 15N] L11-K20_CBD1, 20 mM potassium phosphate, 75 mM potassium chloride, 0.04 % sodium azide	90% H2O/10% D2O	100 mM	7.0	1 atm	298	Bruker AVANCE NEO 700

NMR Spectrometer Information
Spectrometer	Manufacturer	Model	Field Strength
1	Bruker	AVANCE NEO	700

NMR Refinement
Method	Details	Software
molecular dynamics	restrained molecular dynamics	CNS

NMR Ensemble Information
Conformer Selection Criteria	target function
Conformers Calculated Total Number	100
Conformers Submitted Total Number	20
Representative Model	1 (lowest energy)

Computation: NMR Software
#	Classification	Version	Software Name	Author
1	refinement	CNS		Brunger, Adams, Clore, Gros, Nilges and Read
2	structure calculation	CYANA		Guntert, Mumenthaler and Wuthrich
3	chemical shift assignment	PINE		Bahrami, Markley, Assadi, and Eghbalnia
4	peak picking	Sparky		Goddard
8	geometry optimization	TALOS		Cornilescu, Delaglio and Bax
7	collection	TopSpin	4.0	Bruker Biospin
6	processing	NMRPipe		Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax
5	processing	PSVS		Bhattacharya and Montelione

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.