Experiment: 2JPE

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	2D 1H-15N HSQC	0.5 mM [U-100% 13C; U-100% 15N] FHA domain	90% H2O/10% D2O	0.1	7.4	ambient	298
2	2D 1H-13C HSQC	0.5 mM [U-100% 13C; U-100% 15N] FHA domain	90% H2O/10% D2O	0.1	7.4	ambient	298
3	3D CBCA(CO)NH	0.5 mM [U-100% 13C; U-100% 15N] FHA domain	90% H2O/10% D2O	0.1	7.4	ambient	298
4	3D HNCO	0.5 mM [U-100% 13C; U-100% 15N] FHA domain	90% H2O/10% D2O	0.1	7.4	ambient	298
5	3D HNCA	0.5 mM [U-100% 13C; U-100% 15N] FHA domain	90% H2O/10% D2O	0.1	7.4	ambient	298
6	3D HNCACB	0.5 mM [U-100% 13C; U-100% 15N] FHA domain	90% H2O/10% D2O	0.1	7.4	ambient	298
7	3D HBHA(CO)NH	0.5 mM [U-100% 13C; U-100% 15N] FHA domain	90% H2O/10% D2O	0.1	7.4	ambient	298
8	3D HN(CO)CA	0.5 mM [U-100% 13C; U-100% 15N] FHA domain	90% H2O/10% D2O	0.1	7.4	ambient	298
9	3D HCCH-TOCSY	0.5 mM [U-100% 13C; U-100% 15N] FHA domain	90% H2O/10% D2O	0.1	7.4	ambient	298
10	3D HCCH-TOCSY	0.5 mM [U-100% 13C; U-100% 15N] FHA domain	90% H2O/10% D2O	0.1	7.4	ambient	298
11	3D HACAN	0.5 mM [U-100% 13C; U-100% 15N] FHA domain	90% H2O/10% D2O	0.1	7.4	ambient	298
12	2D HbCbCgCdHd	0.5 mM [U-100% 13C; U-100% 15N] FHA domain	90% H2O/10% D2O	0.1	7.4	ambient	298
13	2D HbCbCgCdCeHe	0.5 mM [U-100% 13C; U-100% 15N] FHA domain	90% H2O/10% D2O	0.1	7.4	ambient	298
14	3D 1H-15N NOESY	0.5 mM [U-100% 13C; U-100% 15N] FHA domain	90% H2O/10% D2O	0.1	7.4	ambient	298
15	3D 1H-13C NOESY	0.5 mM [U-100% 13C; U-100% 15N] FHA domain	90% H2O/10% D2O	0.1	7.4	ambient	298
16	3D (HCA)CO(CA)NH	0.5 mM [U-100% 13C; U-100% 15N] FHA domain	90% H2O/10% D2O	0.1	7.4	ambient	298

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

NMR Refinement
Method	Details	Software
DGSA-distance geometry simulated annealing, torsion angle dynamics		VNMR

NMR Ensemble Information
Conformer Selection Criteria	target function
Conformers Calculated Total Number	100
Conformers Submitted Total Number	20
Representative Model	1 (lowest energy)

Computation: NMR Software
#	Classification	Version	Software Name	Author
1	collection	VNMR	6.1C	Varian
2	data analysis	NMRPipe		Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax
3	chemical shift assignment	Sparky	3.110	Goddard
4	peak picking	Sparky	3.110	Goddard
5	refinement	Sparky	3.110	Goddard
6	structure solution	CYANA	2.1	Guntert, Mumenthaler and Wuthrich
7	refinement	CYANA	2.1	Guntert, Mumenthaler and Wuthrich

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.