Experiment: 2N7Z

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-99% 13C; U-99% 15N] CARD-1, 50 mM [U-98% 2H] DTT-2	90% H2O/10% D2O			ambient	301
2	2D 1H-13C HSQC aromatic	0.8 mM [U-99% 13C; U-99% 15N] CARD-1, 50 mM [U-98% 2H] DTT-2	90% H2O/10% D2O			ambient	301
3	2D 1H-13C HSQC aliphatic	0.8 mM [U-99% 13C; U-99% 15N] CARD-1, 50 mM [U-98% 2H] DTT-2	90% H2O/10% D2O			ambient	301
4	3D HNCA	0.8 mM [U-99% 13C; U-99% 15N] CARD-1, 50 mM [U-98% 2H] DTT-2	90% H2O/10% D2O			ambient	301
5	3D HN(CO)CA	0.8 mM [U-99% 13C; U-99% 15N] CARD-1, 50 mM [U-98% 2H] DTT-2	90% H2O/10% D2O			ambient	301
6	3D HCCH-TOCSY	0.8 mM [U-99% 13C; U-99% 15N] CARD-1, 50 mM [U-98% 2H] DTT-2	90% H2O/10% D2O			ambient	301
7	4D 13C, 15N-edited NOESY	0.8 mM [U-99% 13C; U-99% 15N] CARD-1, 50 mM [U-98% 2H] DTT-2	90% H2O/10% D2O			ambient	301

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

NMR Refinement
Method	Details	Software
torsion angle dynamics, molecular dynamics		NMRView

NMR Ensemble Information
Conformer Selection Criteria	target function
Conformers Calculated Total Number	100
Conformers Submitted Total Number	10
Representative Model	1 (lowest energy)

Computation: NMR Software
#	Classification	Version	Software Name	Author
1	data analysis	NMRView		Johnson, One Moon Scientific
2	structure solution	CYANA		Guntert, Mumenthaler and Wuthrich
3	processing	NMRPipe		Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax
4	refinement	Amber		Case, Darden, Cheatham, III, Simmerling, Wang, Duke, Luo, ... and Kollman
5	refinement	CYANA

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.