2KE0

Solution structure of peptidyl-prolyl cis-trans isomerase from Burkholderia pseudomallei

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	3D CBCA(CO)NH	0.5 mM [U-100% 13C; U-100% 15N] potassium phosphate-1	95% H2O/5% D2O		7	1 atm	298
2	3D HNCACB	0.5 mM [U-100% 13C; U-100% 15N] potassium phosphate-1	95% H2O/5% D2O		7	1 atm	298
3	3D HNCA	0.5 mM [U-100% 13C; U-100% 15N] potassium phosphate-1	95% H2O/5% D2O		7	1 atm	298
4	3D HN(CO)CA	0.5 mM [U-100% 13C; U-100% 15N] potassium phosphate-1	95% H2O/5% D2O		7	1 atm	298
5	3D HCCH-TOCSY	0.5 mM [U-100% 13C; U-100% 15N] potassium phosphate-1	95% H2O/5% D2O		7	1 atm	298
6	3D 1H-13C NOESY	0.5 mM [U-100% 13C; U-100% 15N] potassium phosphate-1	95% H2O/5% D2O		7	1 atm	298
7	2D 1H-15N HSQC	0.6 mM [U-100% 15N] potassium phosphate-2	95% H2O/5% D2O		7	1 atm	298
8	3D 1H-15N NOESY	0.6 mM [U-100% 15N] potassium phosphate-2	95% H2O/5% D2O		7	1 atm	298
9	2D 1H-15N HSQC	0.6 mM [U-100% 15N] potassium phosphate-3	100% D2O		7	1 atm	298
10	2D 1H-1H TOCSY	0.6 mM [U-100% 15N] potassium phosphate-3	100% D2O		7	1 atm	298
11	2D 1H-1H NOESY	0.6 mM [U-100% 15N] potassium phosphate-3	100% D2O		7	1 atm	298
12	3D 1H-15N TOCSY	0.6 mM [U-100% 15N] potassium phosphate-2	95% H2O/5% D2O		7	1 atm	298

NMR Spectrometer Information
Spectrometer	Manufacturer	Model	Field Strength
1	Bruker	AMX	600
2	Bruker	AMX	750

NMR Refinement
Method	Details	Software
torsion angle dynamics		CYANA

NMR Ensemble Information
Conformer Selection Criteria	structures with the least restraint violations
Conformers Calculated Total Number	100
Conformers Submitted Total Number	20
Representative Model	1 (lowest target function)

Computation: NMR Software
#	Classification	Version	Software Name	Author
1	structure solution	CYANA	2.1	P.GUNTERT ET AL.
2	refinement	CYANA	2.1	P.GUNTERT ET AL.
3	chemical shift assignment	CCPNMR_Analysis	1.0	CCPN
4	processing	NMRPipe		Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax

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.