Experiment: 2KNC

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	3D HNCO	0.2 MM [U-100% 13C U-100% 15N] AIIBTMCD, 0.6 MM B3TMCD, 0.1% TFA	50% CD3CN/50% H2O	0		AMBIENT	25
2	3D HNCA	0.2 MM [U-100% 13C U-100% 15N] AIIBTMCD, 0.6 MM B3TMCD, 0.1% TFA	50% CD3CN/50% H2O	0		AMBIENT	25
3	3D HNCACB	0.2 MM [U-100% 13C U-100% 15N] AIIBTMCD, 0.6 MM B3TMCD, 0.1% TFA	50% CD3CN/50% H2O	0		AMBIENT	25
4	3D CBCA(CO)NH	0.2 MM [U-100% 13C U-100% 15N] AIIBTMCD, 0.6 MM B3TMCD, 0.1% TFA	50% CD3CN/50% H2O	0		AMBIENT	25
5	3D H(CCO)NH	0.2 MM [U-100% 13C U-100% 15N] AIIBTMCD, 0.6 MM B3TMCD, 0.1% TFA	50% CD3CN/50% H2O	0		AMBIENT	25
6	3D C(CO)NH	0.2 MM [U-100% 13C U-100% 15N] AIIBTMCD, 0.6 MM B3TMCD, 0.1% TFA	50% CD3CN/50% H2O	0		AMBIENT	25
7	3D 13C-15N NOESY	0.4 MM [U-100% 2H U-100% 15N] B3TMCD, 1.2 MM AIIBTMCD, 0.1% TFA	50% CD3CN/50% H2O	0		AMBIENT	25
8	3D 1H-15N NOESY	0.4 MM [U-100% 2H U-100% 15N] B3TMCD, 1.2 MM AIIBTMCD, 0.1% TFA	50% CD3CN/50% H2O	0		AMBIENT	25
9	3D 13C-15N NOESY	0.4 MM [U-100% 2H U-100% 15N] AIIBTMCD, 1.2 MM B3TMCD, 0.1% TFA	50% CD3CN/50% H2O	0		AMBIENT	25
10	3D HNCO	0.2 MM [U-100% 13C U-100% 15N] B3TMCD, 0.6 MM AIIBTMCD, 0.1% TFA	50% CD3CN/50% H2O	0		AMBIENT	25
11	3D HNCA	0.2 MM [U-100% 13C U-100% 15N] B3TMCD, 0.6 MM AIIBTMCD, 0.1% TFA	50% CD3CN/50% H2O	0		AMBIENT	25
12	3D HNCACB	0.2 MM [U-100% 13C U-100% 15N] B3TMCD, 0.6 MM AIIBTMCD, 0.1% TFA	50% CD3CN/50% H2O	0		AMBIENT	25
13	3D CBCA(CO)NH	0.2 MM [U-100% 13C U-100% 15N] B3TMCD, 0.6 MM AIIBTMCD, 0.1% TFA	50% CD3CN/50% H2O	0		AMBIENT	25
14	3D H(CCO)NH	0.2 MM [U-100% 13C U-100% 15N] B3TMCD, 0.6 MM AIIBTMCD, 0.1% TFA	50% CD3CN/50% H2O	0		AMBIENT	25
15	3D C(CO)NH	0.2 MM [U-100% 13C U-100% 15N] B3TMCD, 0.6 MM AIIBTMCD, 0.1% TFA	50% CD3CN/50% H2O	0		AMBIENT	25
16	3D 1H-15N NOESY	0.4 MM [U-100% 2H U-100% 15N] AIIBTMCD, 1.2 MM B3TMCD, 0.1% TFA	50% CD3CN/50% H2O	0		AMBIENT	25

NMR Spectrometer Information
Spectrometer	Manufacturer	Model	Field Strength
1	Bruker	AVANCE	600
2	Bruker	AVANCE	800
3	Bruker	AVANCE	900

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	98
Conformers Submitted Total Number	20
Representative Model	1 (lowest energy)

Computation: NMR Software
#	Classification	Version	Software Name	Author
1	refinement	X-PLOR NIH	2.15.0	Schwieters, Kuszewski, Tjandra and Clore
2	structure solution	X-PLOR NIH	2.15.0	Schwieters, Kuszewski, Tjandra and Clore
3	processing	NMRPipe	2.4	Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax
4	chemical shift assignment	PASA		Xu, Wang, Yang, Vaynberg, Qin
5	data analysis	PROCHECK		Laskowski, MacArthur, Smith, Jones, Hutchinson, Morris, Moss and Tho

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.