2GDW | pdb_00002gdw

Solution structure of the B. brevis TycC3-PCP in A/H-state

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	3D_15N-separated_NOESY	0.8mM A/H-PCP U-15N; 50mM NaPi; 1mM TCEP; 95% H2O; 5% D2O	95% H2O/5% D2O	50mM NaPi; 1mM TCEP	6.8	1 atm	298
2	2D NOESY	0.8mM A/H-PCP; 50mM NaPi; 100% D2O	100% D2O	50mM NaPi; 1mM TCEP	6.8	1 atm	298

NMR Spectrometer Information
Spectrometer	Manufacturer	Model	Field Strength
1	Bruker	AVANCE	900
2	Bruker	AVANCE	800

NMR Refinement
Method	Details	Software
energy minimization		XwinNMR

NMR Ensemble Information
Conformer Selection Criteria	target function
Conformers Calculated Total Number	100
Conformers Submitted Total Number	19
Representative Model	1 (lowest energy)

Computation: NMR Software
#	Classification	Version	Software Name	Author
1	collection	XwinNMR	2.6	BRUKER
2	processing	XwinNMR	2.6	BRUKER
3	data analysis	Sparky	3.111	Goddard & Kneller
4	structure solution	DYANA	1.5	Guentert
5	refinement	GROMOS	97	van Gunsteren

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.