Experiment: 2N77

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-100% 13C; U-100% 15N] C-CaM, 1.0 mM PEP_19, 100 mM potassium chloride, 5 mM [U-2H] EDTA, 10 uM [U-2H] DSS, 10 mM [U-2H] imidazole	95% H2O/5% D2O	0.1	6.3	ambient	298
2	3D HNCA	0.8 mM [U-100% 13C; U-100% 15N] C-CaM, 1.0 mM PEP_19, 100 mM potassium chloride, 5 mM [U-2H] EDTA, 10 uM [U-2H] DSS, 10 mM [U-2H] imidazole	95% H2O/5% D2O	0.1	6.3	ambient	298
3	3D HN(CO)CA	0.8 mM [U-100% 13C; U-100% 15N] C-CaM, 1.0 mM PEP_19, 100 mM potassium chloride, 5 mM [U-2H] EDTA, 10 uM [U-2H] DSS, 10 mM [U-2H] imidazole	95% H2O/5% D2O	0.1	6.3	ambient	298
4	3D HNCACB	0.8 mM [U-100% 13C; U-100% 15N] C-CaM, 1.0 mM PEP_19, 100 mM potassium chloride, 5 mM [U-2H] EDTA, 10 uM [U-2H] DSS, 10 mM [U-2H] imidazole	95% H2O/5% D2O	0.1	6.3	ambient	298
5	3D CBCA(CO)NH	0.8 mM [U-100% 13C; U-100% 15N] C-CaM, 1.0 mM PEP_19, 100 mM potassium chloride, 5 mM [U-2H] EDTA, 10 uM [U-2H] DSS, 10 mM [U-2H] imidazole	95% H2O/5% D2O	0.1	6.3	ambient	298
6	3D HNCO	0.8 mM [U-100% 13C; U-100% 15N] C-CaM, 1.0 mM PEP_19, 100 mM potassium chloride, 5 mM [U-2H] EDTA, 10 uM [U-2H] DSS, 10 mM [U-2H] imidazole	95% H2O/5% D2O	0.1	6.3	ambient	298
7	3D C(CO)NH	0.8 mM [U-100% 13C; U-100% 15N] C-CaM, 1.0 mM PEP_19, 100 mM potassium chloride, 5 mM [U-2H] EDTA, 10 uM [U-2H] DSS, 10 mM [U-2H] imidazole	95% H2O/5% D2O	0.1	6.3	ambient	298
8	3D H(CCO)NH	0.8 mM [U-100% 13C; U-100% 15N] C-CaM, 1.0 mM PEP_19, 100 mM potassium chloride, 5 mM [U-2H] EDTA, 10 uM [U-2H] DSS, 10 mM [U-2H] imidazole	95% H2O/5% D2O	0.1	6.3	ambient	298
9	3D HBHA(CO)NH	0.8 mM [U-100% 13C; U-100% 15N] C-CaM, 1.0 mM PEP_19, 100 mM potassium chloride, 5 mM [U-2H] EDTA, 10 uM [U-2H] DSS, 10 mM [U-2H] imidazole	95% H2O/5% D2O	0.1	6.3	ambient	298
10	3D 1H-15N NOESY	0.8 mM [U-100% 13C; U-100% 15N] C-CaM, 1.0 mM PEP_19, 100 mM potassium chloride, 5 mM [U-2H] EDTA, 10 uM [U-2H] DSS, 10 mM [U-2H] imidazole	95% H2O/5% D2O	0.1	6.3	ambient	298
11	2D 1H-13C HSQC	0.8 mM [U-100% 13C; U-100% 15N] C-CaM, 1.0 mM PEP_19, 100 mM potassium chloride, 5 mM [U-2H] EDTA, 10 uM [U-2H] DSS, 10 mM [U-2H] imidazole	100% D2O	0.1	6.3	ambient	298
12	3D HCCH-TOCSY	0.8 mM [U-100% 13C; U-100% 15N] C-CaM, 1.0 mM PEP_19, 100 mM potassium chloride, 5 mM [U-2H] EDTA, 10 uM [U-2H] DSS, 10 mM [U-2H] imidazole	100% D2O	0.1	6.3	ambient	298
13	3D HCCH-COSY	0.8 mM [U-100% 13C; U-100% 15N] C-CaM, 1.0 mM PEP_19, 100 mM potassium chloride, 5 mM [U-2H] EDTA, 10 uM [U-2H] DSS, 10 mM [U-2H] imidazole	100% D2O	0.1	6.3	ambient	298
14	3D CCH-TOCSY	0.8 mM [U-100% 13C; U-100% 15N] C-CaM, 1.0 mM PEP_19, 100 mM potassium chloride, 5 mM [U-2H] EDTA, 10 uM [U-2H] DSS, 10 mM [U-2H] imidazole	100% D2O	0.1	6.3	ambient	298
15	3D 1H-13C NOESY aliphatic	0.8 mM [U-100% 13C; U-100% 15N] C-CaM, 1.0 mM PEP_19, 100 mM potassium chloride, 5 mM [U-2H] EDTA, 10 uM [U-2H] DSS, 10 mM [U-2H] imidazole	100% D2O	0.1	6.3	ambient	298
16	3D F1--filtered, F3-edited NOESY-HSQC	0.8 mM [U-100% 13C; U-100% 15N] C-CaM, 1.0 mM PEP_19, 100 mM potassium chloride, 5 mM [U-2H] EDTA, 10 uM [U-2H] DSS, 10 mM [U-2H] imidazole	100% D2O	0.1	6.3	ambient	298
17	2D 1H-15N HSQC	0.8 mM [U-100% 13C; U-100% 15N] PEP_19, 1.0 mM C-CaM, 100 mM potassium chloride, 5 mM [U-2H] EDTA, 10 uM [U-2H] DSS, 10 mM [U-2H] imidazole	95% H2O/5% D2O	0.1	6.3	ambient	298
18	3D HNCA	0.8 mM [U-100% 13C; U-100% 15N] PEP_19, 1.0 mM C-CaM, 100 mM potassium chloride, 5 mM [U-2H] EDTA, 10 uM [U-2H] DSS, 10 mM [U-2H] imidazole	95% H2O/5% D2O	0.1	6.3	ambient	298
19	3D HN(CO)CA	0.8 mM [U-100% 13C; U-100% 15N] PEP_19, 1.0 mM C-CaM, 100 mM potassium chloride, 5 mM [U-2H] EDTA, 10 uM [U-2H] DSS, 10 mM [U-2H] imidazole	95% H2O/5% D2O	0.1	6.3	ambient	298
20	3D CBCA(CO)NH	0.8 mM [U-100% 13C; U-100% 15N] PEP_19, 1.0 mM C-CaM, 100 mM potassium chloride, 5 mM [U-2H] EDTA, 10 uM [U-2H] DSS, 10 mM [U-2H] imidazole	95% H2O/5% D2O	0.1	6.3	ambient	298
21	3D HNCACB	0.8 mM [U-100% 13C; U-100% 15N] PEP_19, 1.0 mM C-CaM, 100 mM potassium chloride, 5 mM [U-2H] EDTA, 10 uM [U-2H] DSS, 10 mM [U-2H] imidazole	95% H2O/5% D2O	0.1	6.3	ambient	298
22	3D HNCO	0.8 mM [U-100% 13C; U-100% 15N] PEP_19, 1.0 mM C-CaM, 100 mM potassium chloride, 5 mM [U-2H] EDTA, 10 uM [U-2H] DSS, 10 mM [U-2H] imidazole	95% H2O/5% D2O	0.1	6.3	ambient	298
23	3D 1H-15N NOESY	0.8 mM [U-100% 13C; U-100% 15N] PEP_19, 1.0 mM C-CaM, 100 mM potassium chloride, 5 mM [U-2H] EDTA, 10 uM [U-2H] DSS, 10 mM [U-2H] imidazole	95% H2O/5% D2O	0.1	6.3	ambient	298
24	3D C(CO)NH	0.8 mM [U-100% 13C; U-100% 15N] PEP_19, 1.0 mM C-CaM, 100 mM potassium chloride, 5 mM [U-2H] EDTA, 10 uM [U-2H] DSS, 10 mM [U-2H] imidazole	95% H2O/5% D2O	0.1	6.3	ambient	298
25	3D H(CCO)NH	0.8 mM [U-100% 13C; U-100% 15N] PEP_19, 1.0 mM C-CaM, 100 mM potassium chloride, 5 mM [U-2H] EDTA, 10 uM [U-2H] DSS, 10 mM [U-2H] imidazole	95% H2O/5% D2O	0.1	6.3	ambient	298
26	3D HBHA(CO)NH	0.8 mM [U-100% 13C; U-100% 15N] PEP_19, 1.0 mM C-CaM, 100 mM potassium chloride, 5 mM [U-2H] EDTA, 10 uM [U-2H] DSS, 10 mM [U-2H] imidazole	95% H2O/5% D2O	0.1	6.3	ambient	298
27	2D 1H-13C HSQC	0.8 mM [U-100% 13C; U-100% 15N] PEP, 1.0 mM C-CaM, 100 mM potassium chloride, 5 mM [U-2H] EDTA, 10 uM [U-2H] DSS, 10 mM [U-2H] imidazole	100% D2O	0.1	6.3	ambient	298
28	2D 1H-13C HSQC aromatic	0.8 mM [U-100% 13C; U-100% 15N] PEP, 1.0 mM C-CaM, 100 mM potassium chloride, 5 mM [U-2H] EDTA, 10 uM [U-2H] DSS, 10 mM [U-2H] imidazole	100% D2O	0.1	6.3	ambient	298
29	3D HCCH-TOCSY	0.8 mM [U-100% 13C; U-100% 15N] PEP, 1.0 mM C-CaM, 100 mM potassium chloride, 5 mM [U-2H] EDTA, 10 uM [U-2H] DSS, 10 mM [U-2H] imidazole	100% D2O	0.1	6.3	ambient	298
30	3D HCCH-COSY	0.8 mM [U-100% 13C; U-100% 15N] PEP, 1.0 mM C-CaM, 100 mM potassium chloride, 5 mM [U-2H] EDTA, 10 uM [U-2H] DSS, 10 mM [U-2H] imidazole	100% D2O	0.1	6.3	ambient	298
31	3D CCH-TOCSY	0.8 mM [U-100% 13C; U-100% 15N] PEP, 1.0 mM C-CaM, 100 mM potassium chloride, 5 mM [U-2H] EDTA, 10 uM [U-2H] DSS, 10 mM [U-2H] imidazole	100% D2O	0.1	6.3	ambient	298
32	3D 1H-13C NOESY aliphatic	0.8 mM [U-100% 13C; U-100% 15N] PEP, 1.0 mM C-CaM, 100 mM potassium chloride, 5 mM [U-2H] EDTA, 10 uM [U-2H] DSS, 10 mM [U-2H] imidazole	100% D2O	0.1	6.3	ambient	298
33	D F1--filtered, F3-edited NOESY-HSQC	0.8 mM [U-100% 13C; U-100% 15N] PEP, 1.0 mM C-CaM, 100 mM potassium chloride, 5 mM [U-2H] EDTA, 10 uM [U-2H] DSS, 10 mM [U-2H] imidazole	100% D2O	0.1	6.3	ambient	298
34	IPAP 1H-15N HSQC	0.5 mM [U-99% 15N] C-CaM, 1.0 mM PEP_19, 5.0 mM [U-2H] EDTA, 5% C12E5 PEG, 100 mM potassium chloride, 10 mM [U-2H] imidazole	95% H2O/5% D2O	0.1	6.3	ambient	298

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

NMR Refinement
Method	Details	Software
simulated annealing		XPLOR-NIH

NMR Ensemble Information
Conformer Selection Criteria	structures with the lowest energy
Conformers Calculated Total Number	300
Conformers Submitted Total Number	20
Representative Model	1 (closest to the average)

Computation: NMR Software
#	Classification	Version	Software Name	Author
1	refinement	XPLOR-NIH		Schwieters, Kuszewski, Tjandra and Clore
2	data analysis	Felix		Accelrys Software Inc.
3	processing	Felix		Accelrys Software Inc.
4	collection	TopSpin	2.1	Bruker Biospin

RCSB PDB Core Operations are funded by the National Science Foundation (DBI-1832184), 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.

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2N77

NMR solution structure of a complex of PEP-19 bound to the C-domain of apo calmodulin