Experiment: 2KIX

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	2D 1H-15N HSQC	0.8 mM [U-100% 13C; U-100% 15N] BM2, 250 mM [U-100% 2H] dihexanoylphosphocholine, 40 mM sodium phosphate	93% H2O/7% D2O	40	7.5	ambient	305
2	3D 1H-15N NOESY	0.8 mM [U-100% 15N] BM2, 250 mM dihexanoylphosphocholine, 40 mM sodium phosphate	93% H2O/7% D2O	40	7.5	ambient	305
3	3D 1H-13C NOESY	0.8 mM [U-100% 15N] BM2, 250 mM dihexanoylphosphocholine, 40 mM sodium phosphate	93% H2O/7% D2O	40	7.5	ambient	305
4	3D HNCA	0.8 mM [U-100% 13C; U-100% 15N; U-80% 2H] BM2, 250 mM dihexanoylphosphocholine, 40 mM sodium phosphate	93% H2O/7% D2O	40	7.5	ambient	305
5	3D HNCACB	0.8 mM [U-100% 13C; U-100% 15N; U-80% 2H] BM2, 250 mM dihexanoylphosphocholine, 40 mM sodium phosphate	93% H2O/7% D2O	40	7.5	ambient	305
6	3D HNCO	0.8 mM [U-100% 13C; U-100% 15N; U-80% 2H] BM2, 250 mM dihexanoylphosphocholine, 40 mM sodium phosphate	93% H2O/7% D2O	40	7.5	ambient	305

NMR Spectrometer Information
Spectrometer	Manufacturer	Model	Field Strength
1	Bruker	AVANCE	600
2	Bruker	AVANCE	750

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	100
Conformers Submitted Total Number	15
Representative Model	1 (lowest energy)

Computation: NMR Software
#	Classification	Version	Software Name	Author
1	refinement	X-PLOR NIH		Schwieters, C.D. et al.
2	processing	NMRPipe		Delaglio, F. et al.
3	data analysis	NMRDraw		Delaglio, F. et al.
4	collection	XwinNMR		Bruker Biospin
5	chemical shift calculation	TALOS		Cornilescu, G. et al.
6	structure solution	ProcheckNMR		Laskowski, R. et al.
7	chemical shift assignment	CARA		Keller, R. et al.

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.