Experiment: 2KUN

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	2D 1H-15N HSQC	1.0 mM [U-98% 13C; U-98% 15N] PrP(Q212P)-1	90% H2O/10% D2O	150 NaCl	5.5	ambient	298
2	3D HNCO	1.0 mM [U-98% 13C; U-98% 15N] PrP(Q212P)-1	90% H2O/10% D2O	150 NaCl	5.5	ambient	298
3	3D HNCA	1.0 mM [U-98% 13C; U-98% 15N] PrP(Q212P)-1	90% H2O/10% D2O	150 NaCl	5.5	ambient	298
4	3D CBCA(CO)NH	1.0 mM [U-98% 13C; U-98% 15N] PrP(Q212P)-1	90% H2O/10% D2O	150 NaCl	5.5	ambient	298
5	3D HNCACB	1.0 mM [U-98% 13C; U-98% 15N] PrP(Q212P)-1	90% H2O/10% D2O	150 NaCl	5.5	ambient	298
6	3D HN(CO)CA	1.0 mM [U-98% 13C; U-98% 15N] PrP(Q212P)-1	90% H2O/10% D2O	150 NaCl	5.5	ambient	298
7	3D 1H-15N NOESY	1.0 mM [U-98% 13C; U-98% 15N] PrP(Q212P)-1	90% H2O/10% D2O	150 NaCl	5.5	ambient	298
8	3D HBHA(CO)NH	1.0 mM [U-98% 13C; U-98% 15N] PrP(Q212P)-1	90% H2O/10% D2O	150 NaCl	5.5	ambient	298
9	3D 1H-13C NOESY	1.0 mM [U-98% 13C; U-98% 15N] PrP(Q212P)-2	100% D2O	150 NaCl		ambient	298
10	3D CCH-TOCSY	1.0 mM [U-98% 13C; U-98% 15N] PrP(Q212P)-2	100% D2O	150 NaCl		ambient	298

NMR Spectrometer Information
Spectrometer	Manufacturer	Model	Field Strength
1	Varian	Uniform NMR System	800
2	Varian	Uniform NMR System	700

NMR Refinement
Method	Details	Software
torsion angle dynamics, simulated annealing		NMRPipe

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

Computation: NMR Software
#	Classification	Version	Software Name	Author
1	processing	NMRPipe		Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax
2	chemical shift assignment	Sparky		Goddard
3	data analysis	Sparky		Goddard
4	peak picking	Sparky		Goddard
5	structure solution	CYANA		Guntert, Mumenthaler and Wuthrich
6	structure solution	CNS		Brunger, Adams, Clore, Gros, Nilges and Read
7	refinement	CNS		Brunger, Adams, Clore, Gros, Nilges and Read
8	chemical shift assignment	CARA		Keller 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 R01GM157729.