Experiment: 2K7Q

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	2D 1H-15N HSQC	0.8mM [U-13C; U-15N] FLNa18-19, 50mM sodium phosphate, 100mM potassium chloride, 1mM DTT, 2mM sodium azide	93% H2O/7% D2O	100	6.8	ambient	303
2	2D 1H-13C-CT-HSQC	0.8mM [U-13C; U-15N] FLNa18-19, 50mM sodium phosphate, 100mM potassium chloride, 1mM DTT, 2mM sodium azide	93% H2O/7% D2O	100	6.8	ambient	303
3	3D CBCA(CO)NH	0.8mM [U-13C; U-15N] FLNa18-19, 50mM sodium phosphate, 100mM potassium chloride, 1mM DTT, 2mM sodium azide	93% H2O/7% D2O	100	6.8	ambient	303
4	3D C(CO)NH	0.8mM [U-13C; U-15N] FLNa18-19, 50mM sodium phosphate, 100mM potassium chloride, 1mM DTT, 2mM sodium azide	93% H2O/7% D2O	100	6.8	ambient	303
5	3D HNCA	0.8mM [U-13C; U-15N] FLNa18-19, 50mM sodium phosphate, 100mM potassium chloride, 1mM DTT, 2mM sodium azide	93% H2O/7% D2O	100	6.8	ambient	303
6	3D HNCACB	0.8mM [U-13C; U-15N] FLNa18-19, 50mM sodium phosphate, 100mM potassium chloride, 1mM DTT, 2mM sodium azide	93% H2O/7% D2O	100	6.8	ambient	303
7	3D H(CCO)NH	0.8mM [U-13C; U-15N] FLNa18-19, 50mM sodium phosphate, 100mM potassium chloride, 1mM DTT, 2mM sodium azide	93% H2O/7% D2O	100	6.8	ambient	303
8	3D HCCH-COSY	0.8mM [U-13C; U-15N] FLNa18-19, 50mM sodium phosphate, 100mM potassium chloride, 1mM DTT, 2mM sodium azide	93% H2O/7% D2O	100	6.8	ambient	303
9	3D 1H-13C NOESY	0.8mM [U-13C; U-15N] FLNa18-19, 50mM sodium phosphate, 100mM potassium chloride, 1mM DTT, 2mM sodium azide	93% H2O/7% D2O	100	6.8	ambient	303
10	3D 1H-15N NOESY	0.8mM [U-13C; U-15N] FLNa18-19, 50mM sodium phosphate, 100mM potassium chloride, 1mM DTT, 2mM sodium azide	93% H2O/7% D2O	100	6.8	ambient	303
11	2D 1H-13C-CT-HSQC_aromatics	0.8mM [U-13C; U-15N] FLNa18-19, 50mM sodium phosphate, 100mM potassium chloride, 1mM DTT, 2mM sodium azide	93% H2O/7% D2O	100	6.8	ambient	303
12	2D (HB)CB(CGCDCE)HE	0.8mM [U-13C; U-15N] FLNa18-19, 50mM sodium phosphate, 100mM potassium chloride, 1mM DTT, 2mM sodium azide	93% H2O/7% D2O	100	6.8	ambient	303
13	2D (HB)CB(CGCD)HD	0.8mM [U-13C; U-15N] FLNa18-19, 50mM sodium phosphate, 100mM potassium chloride, 1mM DTT, 2mM sodium azide	93% H2O/7% D2O	100	6.8	ambient	303
14	3D HN(CO)CA	0.8mM [U-13C; U-15N] FLNa18-19, 50mM sodium phosphate, 100mM potassium chloride, 1mM DTT, 2mM sodium azide	93% H2O/7% D2O	100	6.8	ambient	303
15	3D HNCO	0.8mM [U-13C; U-15N] FLNa18-19, 50mM sodium phosphate, 100mM potassium chloride, 1mM DTT, 2mM sodium azide	93% H2O/7% D2O	100	6.8	ambient	303
16	3D HCCH-TOCSY	0.8mM [U-13C; U-15N] FLNa18-19, 50mM sodium phosphate, 100mM potassium chloride, 1mM DTT, 2mM sodium azide	93% H2O/7% D2O	100	6.8	ambient	303
17	HN(CA)CO	0.8mM [U-13C; U-15N] FLNa18-19, 50mM sodium phosphate, 100mM potassium chloride, 1mM DTT, 2mM sodium azide	93% H2O/7% D2O	100	6.8	ambient	303
18	HNCAHA	0.8mM [U-13C; U-15N] FLNa18-19, 50mM sodium phosphate, 100mM potassium chloride, 1mM DTT, 2mM sodium azide	93% H2O/7% D2O	100	6.8	ambient	303

NMR Spectrometer Information
Spectrometer	Manufacturer	Model	Field Strength
1	Varian	INOVA	600
2	Varian	INOVA	800
3	Bruker	DRX	750

NMR Refinement
Method	Details	Software
molecular dynamics	implicit Born solvent model	VnmrJ

NMR Ensemble Information
Conformer Selection Criteria	structures with the lowest energy
Conformers Calculated Total Number	200
Conformers Submitted Total Number	20
Representative Model	1 (lowest energy)

Computation: NMR Software
#	Classification	Version	Software Name	Author
1	collection	VnmrJ		Varian
2	processing	VnmrJ		Varian
3	chemical shift assignment	Sparky		Goddard
4	data analysis	Sparky		Goddard
5	peak picking	Sparky		Goddard
6	chemical shift assignment	AutoAssign		Zimmerman, Moseley, Kulikowski and Montelione
7	geometry optimization	TALOS		Cornilescu, Delaglio and Bax
8	structure solution	CYANA	2.1	Guntert, Mumenthaler and Wuthrich
9	refinement	Amber	8.0	Case, Darden, Cheatham, III, Simmerling, Wang, Duke, Luo, ... and Kollm

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.