2CZP | pdb_00002czp

Structural analysis of membrane-bound mastoparan-X by solid-state NMR

SOLID-STATE NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	3D_N-CA-CO	2mg or 5mg uniformly 13C, 15N labeled MP-X bound to membrane: Molar ratio MP-X:membrane=1:20	membrane DPPC:DPPG=4:1 relative humidity 32%		7.4	ambient	253
2	3D_Ni-COi+1-CAi+1	2mg or 5mg uniformly 13C, 15N labeled MP-X bound to membrane: Molar ratio MP-X:membrane=1:20	membrane DPPC:DPPG=4:1 relative humidity 32%		7.4	ambient	253
3	2D_RFDR	2mg or 5mg uniformly 13C, 15N labeled MP-X bound to membrane: Molar ratio MP-X:membrane=1:20	membrane DPPC:DPPG=4:1 relative humidity 32%		7.4	ambient	253
4	2D_SPCz5	2mg or 5mg uniformly 13C, 15N labeled MP-X bound to membrane: Molar ratio MP-X:membrane=1:20	membrane DPPC:DPPG=4:1 relative humidity 32%		7.4	ambient	253
5	2D_(CACB)i+1-(COCA)i	2mg or 5mg uniformly 13C, 15N labeled MP-X bound to membrane: Molar ratio MP-X:membrane=1:20	membrane DPPC:DPPG=4:1 relative humidity 32%		7.4	ambient	283
6	2D_Ni-(COCA)i+1	2mg or 5mg uniformly 13C, 15N labeled MP-X bound to membrane: Molar ratio MP-X:membrane=1:20	membrane DPPC:DPPG=4:1 relative humidity 32%		7.4	ambient	283
7	2D_N-CA	2mg or 5mg uniformly 13C, 15N labeled MP-X bound to membrane: Molar ratio MP-X:membrane=1:20	membrane DPPC:DPPG=4:1 relative humidity 32%		7.4	ambient	283
8	2D_Ni-(COCACB)i+1	2mg or 5mg uniformly 13C, 15N labeled MP-X bound to membrane: Molar ratio MP-X:membrane=1:20	membrane DPPC:DPPG=4:1 relative humidity 32%		7.4	ambient	253
9	RR	2mg selectively 13C labeled MP-X bound to membrane: Molar ratio MP-X:membrane=1:20	membrane DPPC:DPPG=4:1 relative humidity 32%		7.4	ambient	283
10	REDOR	2mg selectively 13C, 15N labeled MP-X bound to membrane: Molar ratio MP-X:membrane=1:20	membrane DPPC:DPPG=4:1 relative humidity 32%		7.4	ambient	253

NMR Spectrometer Information
Spectrometer	Manufacturer	Model	Field Strength
1	Varian	CMX	500
2	Varian	CMX	600

NMR Refinement
Method	Details	Software
simulated annealing	the structures are based on a total of 31 restraints, 5 distance restraints derived by RR and REDOR experiments and 26 dihedral angle restraints predicted by TALOS.	Felix

NMR Ensemble Information
Conformer Selection Criteria	structures with the lowest energy
Conformers Calculated Total Number	100
Conformers Submitted Total Number	10
Representative Model	1 (closest to the average)

Additional NMR Experimental Information
Details	The structure was determined using triple-resonance 1H/13C/15N and double-resonance 1H/13C probes with 4mm and 3.2mm spinner modules.

Computation: NMR Software
#	Classification	Version	Software Name	Author
1	processing	Felix	2000	Accelrys Inc.
2	structure solution	CYANA	1.0.6	Guentert
3	data analysis	TALOS	2003.027.13.05	Delaglio
4	refinement	CYANA	1.0.6	Guentert

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.