Experiment: 2MKB

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	2D 1H-1H TOCSY	2 mM protein	50% [U-99% 2H] TFE/50% H2O		6.0	ambient	298
2	2D 1H-1H NOESY	2 mM protein	50% [U-99% 2H] TFE/50% H2O		6.0	ambient	298
3	2D 1H-13C HSQC	2 mM protein	50% [U-99% 2H] TFE/50% H2O		6.0	ambient	298

NMR Spectrometer Information
Spectrometer	Manufacturer	Model	Field Strength
1	Bruker	AVANCE	500
2	Bruker	AVANCE	1000

NMR Refinement
Method	Details	Software
torsion angle dynamics		TopSpin

NMR Ensemble Information
Conformer Selection Criteria	structures with the lowest energy
Conformers Calculated Total Number	50
Conformers Submitted Total Number	28
Representative Model	1 (closest to the average)

Computation: NMR Software
#	Classification	Version	Software Name	Author
1	collection	TopSpin		Bruker Biospin
2	processing	TopSpin		Bruker Biospin
3	chemical shift assignment	Sparky		Goddard
4	data analysis	Sparky		Goddard
5	structure solution	X-PLOR NIH	2.34	Schwieters, Kuszewski, Tjandra and Clore
6	data analysis	MOLMOL		Koradi, Billeter and Wuthrich
7	structure solution	MOLMOL		Koradi, Billeter and Wuthrich
8	refinement	X-PLOR NIH

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.