Experiment: 2KYF

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	3D 1H-15N NOESY	3.0 mM ca-bound CPV3, 150 mM sodium chloride, 10 mM MES, 0.1 mM calcium chloride (free), 10 % D2O, 0.1 % sodium azide	90% H2O/10% D2O	0.165	6.0	AMBIENT	293
2	2D 1H-15N HSQC	3.0 mM ca-bound CPV3, 150 mM sodium chloride, 10 mM MES, 0.1 mM calcium chloride (free), 10 % D2O, 0.1 % sodium azide	90% H2O/10% D2O	0.165	6.0	AMBIENT	293
3	2D 1H-13C HSQC	3.0 mM ca-bound CPV3, 150 mM sodium chloride, 10 mM MES, 0.1 mM calcium chloride (free), 10 % D2O, 0.1 % sodium azide	90% H2O/10% D2O	0.165	6.0	AMBIENT	293
4	3D CBCA(CO)NH	3.0 mM ca-bound CPV3, 150 mM sodium chloride, 10 mM MES, 0.1 mM calcium chloride (free), 10 % D2O, 0.1 % sodium azide	90% H2O/10% D2O	0.165	6.0	AMBIENT	293
5	3D HNCACB	3.0 mM ca-bound CPV3, 150 mM sodium chloride, 10 mM MES, 0.1 mM calcium chloride (free), 10 % D2O, 0.1 % sodium azide	90% H2O/10% D2O	0.165	6.0	AMBIENT	293
6	3D HNCA	3.0 mM ca-bound CPV3, 150 mM sodium chloride, 10 mM MES, 0.1 mM calcium chloride (free), 10 % D2O, 0.1 % sodium azide	90% H2O/10% D2O	0.165	6.0	AMBIENT	293
7	3D HN(CO)CA	3.0 mM ca-bound CPV3, 150 mM sodium chloride, 10 mM MES, 0.1 mM calcium chloride (free), 10 % D2O, 0.1 % sodium azide	90% H2O/10% D2O	0.165	6.0	AMBIENT	293
8	3D HNCO	3.0 mM ca-bound CPV3, 150 mM sodium chloride, 10 mM MES, 0.1 mM calcium chloride (free), 10 % D2O, 0.1 % sodium azide	90% H2O/10% D2O	0.165	6.0	AMBIENT	293
9	3D HN(CA)CO	3.0 mM ca-bound CPV3, 150 mM sodium chloride, 10 mM MES, 0.1 mM calcium chloride (free), 10 % D2O, 0.1 % sodium azide	90% H2O/10% D2O	0.165	6.0	AMBIENT	293
10	3D C(CO)NH	3.0 mM ca-bound CPV3, 150 mM sodium chloride, 10 mM MES, 0.1 mM calcium chloride (free), 10 % D2O, 0.1 % sodium azide	90% H2O/10% D2O	0.165	6.0	AMBIENT	293
11	3D HBHA(CO)NH	3.0 mM ca-bound CPV3, 150 mM sodium chloride, 10 mM MES, 0.1 mM calcium chloride (free), 10 % D2O, 0.1 % sodium azide	90% H2O/10% D2O	0.165	6.0	AMBIENT	293
12	3D H(CCO)NH	3.0 mM ca-bound CPV3, 150 mM sodium chloride, 10 mM MES, 0.1 mM calcium chloride (free), 10 % D2O, 0.1 % sodium azide	90% H2O/10% D2O	0.165	6.0	AMBIENT	293
13	3D HCCH-TOCSY	3.0 mM ca-bound CPV3, 150 mM sodium chloride, 10 mM MES, 0.1 mM calcium chloride (free), 10 % D2O, 0.1 % sodium azide	90% H2O/10% D2O	0.165	6.0	AMBIENT	293
14	3D 1H-15N TOCSY	3.0 mM ca-bound CPV3, 150 mM sodium chloride, 10 mM MES, 0.1 mM calcium chloride (free), 10 % D2O, 0.1 % sodium azide	90% H2O/10% D2O	0.165	6.0	AMBIENT	293
15	2D HBCBCGCDHD	3.0 mM ca-bound CPV3, 150 mM sodium chloride, 10 mM MES, 0.1 mM calcium chloride (free), 10 % D2O, 0.1 % sodium azide	90% H2O/10% D2O	0.165	6.0	AMBIENT	293
16	2D HBCBCGCDCEHE	3.0 mM ca-bound CPV3, 150 mM sodium chloride, 10 mM MES, 0.1 mM calcium chloride (free), 10 % D2O, 0.1 % sodium azide	90% H2O/10% D2O	0.165	6.0	AMBIENT	293
17	3D 1H-13C NOESY	3.0 mM ca-bound CPV3, 150 mM sodium chloride, 10 mM MES, 0.1 mM calcium chloride (free), 10 % D2O, 0.1 % sodium azide	90% H2O/10% D2O	0.165	6.0	AMBIENT	293

NMR Spectrometer Information
Spectrometer	Manufacturer	Model	Field Strength
1	Varian	INOVA	600

NMR Refinement
Method	Details	Software
torsion angle dynamics		CYANA

NMR Ensemble Information
Conformer Selection Criteria	structures with the least restraint violations
Conformers Calculated Total Number	50
Conformers Submitted Total Number	20
Representative Model	1 (closest to the average)

Computation: NMR Software
#	Classification	Version	Software Name	Author
1	structure solution	CYANA	2.1	Guntert, Mumenthaler and Wuthrich
2	refinement	CYANA	2.1	Guntert, Mumenthaler 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.