Experiment: 2K2R

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	3D HNCACB	0.25 mM [U-13C; U-15N] entity_1	90% H2O/10% D2O	130	7.2	ambient	288
2	3D CBCA(CO)NH	0.25 mM [U-13C; U-15N] entity_1	90% H2O/10% D2O	130	7.2	ambient	288
3	3D C(CO)NH	0.25 mM [U-13C; U-15N] entity_1	90% H2O/10% D2O	130	7.2	ambient	288
4	3D H(CCO)NH	0.25 mM [U-13C; U-15N] entity_1	90% H2O/10% D2O	130	7.2	ambient	288
5	3D HCCH-TOCSY	0.25 mM [U-13C; U-15N] entity_1	90% H2O/10% D2O	130	7.2	ambient	288
6	3D 1H-13C NOESY	0.25 mM [U-13C; U-15N] entity_1	90% H2O/10% D2O	130	7.2	ambient	288
7	3D 1H-15N NOESY	0.25 mM [U-13C; U-15N] entity_1	90% H2O/10% D2O	130	7.2	ambient	288
8	2D 1H-15N HSQC	0.25 mM [U-13C; U-15N] entity_1	90% H2O/10% D2O	130	7.2	ambient	288

NMR Spectrometer Information
Spectrometer	Manufacturer	Model	Field Strength
1	Bruker		600

NMR Refinement
Method	Details	Software
simulated annealing		X-PLOR NIH

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	structure solution	X-PLOR NIH		Brunger
2	refinement	X-PLOR NIH		Brunger

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.