4UEI

Solution structure of the sterol carrier protein domain 2 of Helicoverpa armigera

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	CFHSQC	90% H2O / 10% D2O		120 mM	6.5	1.0 atm	298.0
2	CHSQC_A	90% H2O / 10% D2O		120 mM	6.5	1.0 atm	298.0
3	NHSQC	90% H2O / 10% D2O		120 mM	6.5	1.0 atm	298.0
4	ALPHTIC-HSQC	90% H2O / 10% D2O		120 mM	6.5	1.0 atm	298.0
5	CBCACONH	90% H2O / 10% D2O		120 mM	6.5	1.0 atm	298.0
6	FOLD-C13	90% H2O / 10% D2O		120 mM	6.5	1.0 atm	298.0
7	GCCCONH	90% H2O / 10% D2O		120 mM	6.5	1.0 atm	298.0
8	HBHACONH	90% H2O / 10% D2O		120 mM	6.5	1.0 atm	298.0
9	HCCHTOCSY	90% H2O / 10% D2O		120 mM	6.5	1.0 atm	298.0
10	HNCACB	90% H2O / 10% D2O		120 mM	6.5	1.0 atm	298.0
11	HNCO	90% H2O / 10% D2O		120 mM	6.5	1.0 atm	298.0
12	HSQC_NH	90% H2O / 10% D2O		120 mM	6.5	1.0 atm	298.0
13	NOESYAROM	90% H2O / 10% D2O		120 mM	6.5	1.0 atm	298.0
14	NOESYCHSQC	90% H2O / 10% D2O		120 mM	6.5	1.0 atm	298.0
15	NOESYNHSQC	90% H2O / 10% D2O		120 mM	6.5	1.0 atm	298.0

NMR Spectrometer Information
Spectrometer	Manufacturer	Model	Field Strength
1	Varian	DD2	600

NMR Refinement
Method	Details	Software
ARIA		CNS/ARIA

NMR Ensemble Information
Conformer Selection Criteria	LOWEST ENERGY
Conformers Calculated Total Number	200
Conformers Submitted Total Number	20

Additional NMR Experimental Information
Details	NONE

Computation: NMR Software
#	Classification	Version	Software Name	Author
1	refinement	CNS/ARIA		A.T.BRUNGER, P.D.ADAMS, G.M.CLORE, W.L. DELANO, P.GROS, R.W.GROSSE-KUNSTLEVE, J.-S. JIANG, J.M.KRAHN, J.KUSZEWSKI, M.NILGES, N.S. PANNU, R.J.READ, L.M.RICE, G.F.SCHROEDER, T. SIMONSON, G.L.WARREN
2	structure solution	CcpNmr Analysis	2.3
3	structure solution	PyRPF	0.4
4	structure solution	CcpNmr Analysis	2.4
5	structure solution	DANGLE	1.1

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.