5Z55

NMR Solution Structure of the Kringle domain of human receptor tyrosine kinase-like orphan receptor 1 (ROR1)

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	HBHA(CO)NH	0.8 mM 99%U-13C, U-15N ROR1Kr	94% H2O/6% D2O	150 mM	8.0	1 atm	298	Bruker AVANCE III 600
2	H(CCO)NH	0.8 mM 99%U-13C, U-15N ROR1Kr	94% H2O/6% D2O	150 mM	8.0	1 atm	298	Bruker AVANCE III 600
3	C(CO)NH	0.8 mM 99%U-13C, U-15N ROR1Kr	94% H2O/6% D2O	150 mM	8.0	1 atm	298	Bruker AVANCE III 600
4	CBCA (CO) NH	0.8 mM 99%U-13C, U-15N ROR1Kr	94% H2O/6% D2O	150 mM	8.0	1 atm	298	Bruker AVANCE III 600
5	(Hali)CaliCaroHaro-TOCSY	0.8 mM 99%U-13C, U-15N ROR1Kr	94% H2O/6% D2O	150 mM	8.0	1 atm	298	Bruker AVANCE III 600
6	HNCA	0.8 mM 99%U-13C, U-15N ROR1Kr	94% H2O/6% D2O	150 mM	8.0	1 atm	298	Bruker AVANCE III 800
15	3D HNCACB	0.8 mM 99%U-13C, U-15N ROR1Kr	94% H2O/6% D2O	150 mM	8.0	1 atm	298	Bruker AVANCE III 800
14	3D HNCO	0.8 mM 99%U-13C, U-15N ROR1Kr	94% H2O/6% D2O	150 mM	8.0	1 atm	298	Bruker AVANCE III 800
13	3D HCCH-TOCSY	0.8 mM 99%U-13C, U-15N ROR1Kr	94% H2O/6% D2O	150 mM	8.0	1 atm	298	Bruker AVANCE III 800
12	3D CCH-TOCSY	0.8 mM 99%U-13C, U-15N ROR1Kr	94% H2O/6% D2O	150 mM	8.0	1 atm	298	Bruker AVANCE III 800
11	2D 1H-15N HSQC	0.8 mM 99%U-13C, U-15N ROR1Kr	94% H2O/6% D2O	150 mM	8.0	1 atm	298	Bruker AVANCE III 800
10	2D 1H-13C CT-HSQC	0.8 mM 99%U-13C, U-15N ROR1Kr	94% H2O/6% D2O	150 mM	8.0	1 atm	298	Bruker AVANCE III 800
9	3D 1H-15N NOESY	0.8 mM 99%U-13C, U-15N ROR1Kr	94% H2O/6% D2O	150 mM	8.0	1 atm	298	Bruker AVANCE III 800
8	3D 1H-13C NOESY aliphatic	0.8 mM 99%U-13C, U-15N ROR1Kr	94% H2O/6% D2O	150 mM	8.0	1 atm	298	Bruker AVANCE III 800
7	3D 1H-13C NOESY aromatic	0.8 mM 99%U-13C, U-15N ROR1Kr	94% H2O/6% D2O	150 mM	8.0	1 atm	298	Bruker AVANCE III 800

NMR Spectrometer Information
Spectrometer	Manufacturer	Model	Field Strength
1	Bruker	AVANCE III	600
2	Bruker	AVANCE III	800

NMR Refinement
Method	Details	Software
torsion angle dynamics		X-PLOR NIH

NMR Ensemble Information
Conformer Selection Criteria	structures with the lowest energy
Conformers Calculated Total Number	96
Conformers Submitted Total Number	10
Representative Model	1 (medoid)

Computation: NMR Software
#	Classification	Version	Software Name	Author
2	collection	TopSpin		Bruker Biospin
3	processing	NMRPipe		Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax
5	peak picking	Sparky		Goddard
1	chemical shift assignment	PINE		Bahrami, Markley, Assadi, and Eghbalnia
4	data analysis	Sparky		Goddard
6	structure calculation	X-PLOR NIH		Schwieters, Kuszewski, Tjandra and Clore

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.