Experiment: 2KQP

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	2D 1H-15N HSQC	0.3 mM [U-100% 13C; U-100% 15N] proinsulin-1	90% H2O/10% D2O		7.1	ambient	298
2	2D 1H-13C HSQC	0.3 mM [U-100% 13C; U-100% 15N] proinsulin-1	90% H2O/10% D2O		7.1	ambient	298
3	3D CBCA(CO)NH	0.3 mM [U-100% 13C; U-100% 15N] proinsulin-1	90% H2O/10% D2O		7.1	ambient	298
4	3D HNCACB	0.3 mM [U-100% 13C; U-100% 15N] proinsulin-1	90% H2O/10% D2O		7.1	ambient	298
5	3D C(CO)NH	0.3 mM [U-100% 13C; U-100% 15N] proinsulin-1	90% H2O/10% D2O		7.1	ambient	298
6	3D H(CCO)NH	0.3 mM [U-100% 13C; U-100% 15N] proinsulin-1	90% H2O/10% D2O		7.1	ambient	298
7	3D 1H-15N NOESY	0.3 mM [U-100% 13C; U-100% 15N] proinsulin-1	90% H2O/10% D2O		7.1	ambient	298
8	3D 1H-13C NOESY	0.3 mM [U-100% 13C; U-100% 15N] proinsulin-1	90% H2O/10% D2O		7.1	ambient	298
9	3D HNCO	0.3 mM [U-100% 13C; U-100% 15N] proinsulin-1	90% H2O/10% D2O		7.1	ambient	298
10	3D HCCH-TOCSY	0.3 mM [U-100% 13C; U-100% 15N] proinsulin-1	90% H2O/10% D2O		7.1	ambient	298

NMR Spectrometer Information
Spectrometer	Manufacturer	Model	Field Strength
1	Bruker	MSL	700

NMR Refinement
Method	Details	Software
simulated annealing		NMRPipe

NMR Ensemble Information
Conformer Selection Criteria	structures with acceptable covalent geometry
Conformers Calculated Total Number	90
Conformers Submitted Total Number	20
Representative Model	1 (closest to the average)

Computation: NMR Software
#	Classification	Version	Software Name	Author
1	processing	NMRPipe		Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax
2	data analysis	PIPP		Garrett
3	peak picking	PIPP		Garrett
4	data analysis	TALOS		Cornilescu, Delaglio and Bax
5	structure solution	X-PLOR NIH		Schwieters, Kuszewski, Tjandra and Clore
6	refinement	X-PLOR NIH		Schwieters, Kuszewski, Tjandra and Clore

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.