Experiment: 2KA7

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	6D APSY HNCOCANH	2.4 mM [U-100% 13C; U-100% 15N] TM0212	90% H2O/10% D2O		6.0	ambient	313.0
2	5D APSY HACACONH	2.4 mM [U-100% 13C; U-100% 15N] TM0212	90% H2O/10% D2O		6.0	ambient	313.0
3	5D APSY CBCACONH	2.4 mM [U-100% 13C; U-100% 15N] TM0212	90% H2O/10% D2O		6.0	ambient	313.0
4	3D 1H-15N NOESY	2.4 mM [U-100% 13C; U-100% 15N] TM0212	90% H2O/10% D2O		6.0	ambient	313.0
5	3D 1H-13C aliphatic NOESY	2.4 mM [U-100% 13C; U-100% 15N] TM0212	90% H2O/10% D2O		6.0	ambient	313.0
6	3D 1H-13C aromatic NOESY	2.4 mM [U-100% 13C; U-100% 15N] TM0212	90% H2O/10% D2O		6.0	ambient	313.0

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

NMR Refinement
Method	Details	Software
molecular dynamics		GAPRO

NMR Ensemble Information
Conformer Selection Criteria	target function
Conformers Calculated Total Number	80
Conformers Submitted Total Number	20
Representative Model	1 (closest to the average)

Computation: NMR Software
#	Classification	Version	Software Name	Author
1	automated analysis of 2d apsy nmr projection	GAPRO		Hiller and Fiorito
2	automated backbone assignment	MATCH		Volk and Herrmann
3	noesy-based sidechain assignment	ASCAN		Fiorito and Herrmann
4	peak picking	ATNOS/CANDID		Herrmann and Guntert
5	peak assignment and constraint collection	ATNOS/CANDID		Herrmann and Guntert
6	structure solution	CYANA		Guntert, Mumenthaler and Wuthrich
7	refinement	OPALp		Luginbuhl, Guntert, Billeter 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 R01GM133198.