2L1L | pdb_00002l1l

NMR Solution Structure of the Phi0 PKI NES Peptide in Complex with CRM1-RanGTP

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	2D 1H-15N CRINEPT	200 uM [U-13C; U-15N; U-2H; ILV-1H] Phi0 PKI-NES-1, 200 uM [U-13C; U-15N; U-2H; ILV-1H, Ala-1H/12C/14N] Phi0 PKI-NES-2	90% H2O/10% D2O	50	6.8	ambient	298
2	2D 1H-13C HMQC	200 uM [U-13C; U-15N; U-2H; ILV-1H] Phi0 PKI-NES-1, 200 uM [U-13C; U-15N; U-2H; ILV-1H, Ala-1H/12C/14N] Phi0 PKI-NES-2	90% H2O/10% D2O	50	6.8	ambient	298
3	3D 13C ed NOESY-HMQC	200 uM [U-13C; U-15N; U-2H; ILV-1H] Phi0 PKI-NES-1, 200 uM [U-13C; U-15N; U-2H; ILV-1H, Ala-1H/12C/14N] Phi0 PKI-NES-2	90% H2O/10% D2O	50	6.8	ambient	298
4	3D 15C ed NOESY-HMQC	200 uM [U-13C; U-15N; U-2H; ILV-1H] Phi0 PKI-NES-1, 200 uM [U-13C; U-15N; U-2H; ILV-1H, Ala-1H/12C/14N] Phi0 PKI-NES-2	90% H2O/10% D2O	50	6.8	ambient	298
5	2D 13C-13C TOCSY	200 uM [U-13C; U-15N; U-2H; ILV-1H] Phi0 PKI-NES-1, 200 uM [U-13C; U-15N; U-2H; ILV-1H, Ala-1H/12C/14N] Phi0 PKI-NES-2	90% H2O/10% D2O	50	6.8	ambient	298
6	2D 13C-13C NOESY	200 uM [U-13C; U-15N; U-2H; ILV-1H] Phi0 PKI-NES-1, 200 uM [U-13C; U-15N; U-2H; ILV-1H, Ala-1H/12C/14N] Phi0 PKI-NES-2	90% H2O/10% D2O	50	6.8	ambient	298

NMR Spectrometer Information
Spectrometer	Manufacturer	Model	Field Strength
1	Bruker	AVANCE	900
2	Bruker	AVANCE	850

NMR Refinement
Method	Details	Software
simulated annealing		Sparky

NMR Ensemble Information
Conformer Selection Criteria	structures with the lowest energy
Conformers Calculated Total Number	1000
Conformers Submitted Total Number	10
Representative Model	1 (lowest energy)

Computation: NMR Software
#	Classification	Version	Software Name	Author
1	structure solution	Sparky		Goddard
2	chemical shift assignment	Sparky		Goddard
3	data analysis	Sparky		Goddard
4	geometry optimization	ARIA	1.2	Linge, O'Donoghue and Nilges
5	geometry optimization	CNS		Brunger, Adams, Clore, Gros, Nilges and Read
6	peak picking	Sparky		Goddard
7	processing	NMRPipe		Cornilescu, Delaglio and Bax
8	collection	TopSpin		Bruker Biospin
9	refinement	CNS		Brunger, Adams, Clore, Gros, Nilges and Read

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 R01GM157729.