5IIR

NMR Structures Show Unwinding of the GCN4p Coiled Coil Superhelix Accompanying Disruption of Ion Pairs at Acidic pH

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	3D HNCACB	1.5 mM [U-99% 13C; U-99% 15N] GCN4p	90% H2O/10% D2O	20 mM	4.4	1 atm	298	Varian INOVA 600
2	2D 1H-15N HSQC	1.5 mM [U-99% 13C; U-99% 15N] GCN4p	90% H2O/10% D2O	20 mM	4.4	1 atm	298	Varian INOVA 600
3	3D 1H-15N NOESY	1.5 mM [U-99% 13C; U-99% 15N] GCN4p	90% H2O/10% D2O	20 mM	4.4	1 atm	298	Varian INOVA 600
4	3D 1H-13C NOESY	1.5 mM [U-99% 13C; U-99% 15N] GCN4p	90% H2O/10% D2O	20 mM	4.4	1 atm	298	Varian INOVA 600
5	3D HNCO	1.5 mM [U-99% 13C; U-99% 15N] GCN4p	90% H2O/10% D2O	20 mM	4.4	1 atm	298	Varian INOVA 600
6	2D 1H-15N HSQC	1.5 mM [U-99% 13C; U-99% 15N] GCN4p	100% D2O	20 mM	4.6	1 atm	283	Varian INOVA 600
7	2D 15N NOESY	1.5 mM [U-99% 13C; U-99% 15N] GCN4p	90% H2O/10% D2O	20 mM	4.4	1 atm	298	Varian INOVA 600
8	3D IF 1H-13CNOESY	1.5 mM 66% - 13C 33% - 12C GCN4p	100% D2O	20 mM	4.4	1 atm	298	Varian VNMRS 800

NMR Spectrometer Information
Spectrometer	Manufacturer	Model	Field Strength
1	Varian	INOVA	600
2	Varian	VNMRS	800

NMR Refinement
Method	Details	Software
DGSA-distance geometry simulated annealing		X-PLOR NIH

NMR Ensemble Information
Conformer Selection Criteria	structures with the lowest energy
Conformers Calculated Total Number	350
Conformers Submitted Total Number	20
Representative Model	1 (n/a)

Computation: NMR Software
#	Classification	Version	Software Name	Author
1	processing	Felix		Accelrys Software Inc.
2	chemical shift assignment	CcpNMR		CCPN
3	structure calculation	X-PLOR NIH		Schwieters, Kuszewski, Tjandra and Clore
4	refinement	ARIA		Linge, O'Donoghue and Nilges

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.