2JVZ

Solution NMR Structure of the Second and Third KH Domains of KSRP

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	3D 1H-15N NOESY	0.3-0.8 mM [U-100% 15N] entity_2, 10 mM TRIS, 50 mM sodium chloride, 1 mM TCEP	90% H2O/10% D2O	50	7.4	ambient atm	300
2	3D 1H-13C NOESY	0.4-0.8 mM [U-100% 13C; U-100% 15N] entity_2, 10 mM TRIS, 50 mM sodium chloride, 1 mM TCEP	90% H2O/10% D2O	50	7.4	ambient atm	300
3	3D HNCACB	0.4-0.8 mM [U-100% 13C; U-100% 15N] entity_2, 10 mM TRIS, 50 mM sodium chloride, 1 mM TCEP	90% H2O/10% D2O	50	7.4	ambient atm	300
4	3D HNCA	0.4-0.8 mM [U-100% 13C; U-100% 15N] entity_2, 10 mM TRIS, 50 mM sodium chloride, 1 mM TCEP	90% H2O/10% D2O	50	7.4	ambient atm	300
5	3D HNCO	0.4-0.8 mM [U-100% 13C; U-100% 15N] entity_2, 10 mM TRIS, 50 mM sodium chloride, 1 mM TCEP	90% H2O/10% D2O	50	7.4	ambient atm	300
6	3D HNHA	0.3-0.8 mM [U-100% 15N] entity_2, 10 mM TRIS, 50 mM sodium chloride, 1 mM TCEP	90% H2O/10% D2O	50	7.4	ambient atm	300
7	3D CBCA(CO)NH	0.4-0.8 mM [U-100% 13C; U-100% 15N] entity_2, 10 mM TRIS, 50 mM sodium chloride, 1 mM TCEP	90% H2O/10% D2O	50	7.4	ambient atm	300
8	3D HCCH-TOCSY	0.4-0.8 mM [U-100% 13C; U-100% 15N] entity_2, 10 mM TRIS, 50 mM sodium chloride, 1 mM TCEP	90% H2O/10% D2O	50	7.4	ambient atm	300

NMR Spectrometer Information
Spectrometer	Manufacturer	Model	Field Strength
1	Bruker	AVANCE	600
2	Bruker	AVANCE	700
3	Varian	INOVA	800
4	Varian	INOVA	600

NMR Refinement
Method	Details	Software
torsion angle dynamics		VNMR

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	VNMR	v 1.1	Varian
2	collection	TopSpin	v. 2.0	Bruker Biospin
3	processing	NMRPipe	v 2.5	Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax
4	peak picking	NMRPipe	v 2.5	Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax
5	chemical shift assignment	Sparky	V 3.11	Goddard
6	chemical shift assignment	XEASY		Bartels et al.
7	structure solution	ARIA	v 1.2	Linge, O'Donoghue and Nilges
8	refinement	ARIA	v 1.2	Linge, O'Donoghue and Nilges

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.