Experiment: 7CFV

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	2D 1H-15N HSQC	1.0 mM [U-100% 15N] Spl DnaX mini-intein	93% H2O/7% D2O	50 mM	6.5	1 atm	303	Bruker AVANCE III 600
2	2D 1H-15N HSQC	0.7 mM [U-100% 13C; U-100% 15N] Spl DnaX mini-intein	93% H2O/7% D2O	50 mM	6.5	1 atm	303	Bruker AVANCE III 600
3	2D 1H-13C HSQC	0.7 mM [U-100% 13C; U-100% 15N] Spl DnaX mini-intein	93% H2O/7% D2O	50 mM	6.5	1 atm	303	Bruker AVANCE III 600
4	2D 1H-13C HSQC	0.8 mM [U-10% 13C; U-100% 15N] Spl DnaX mini-intein	93% H2O/7% D2O	50 mM	6.5	1 atm	303	Bruker AVANCE III 600
5	3D 1H-15N TOCSY	1.0 mM [U-100% 15N] Spl DnaX mini-intein	93% H2O/7% D2O	50 mM	6.5	1 atm	303	Bruker AVANCE III 600
6	3D 1H-15N TOCSY	0.7 mM [U-100% 13C; U-100% 15N] Spl DnaX mini-intein	93% H2O/7% D2O	50 mM	6.5	1 atm	303	Bruker AVANCE III 600
7	3D CBCA(CO)NH	0.7 mM [U-100% 13C; U-100% 15N] Spl DnaX mini-intein	93% H2O/7% D2O	50 mM	6.5	1 atm	303	Bruker AVANCE III 600
8	3D HNCACB	0.7 mM [U-100% 13C; U-100% 15N] Spl DnaX mini-intein	93% H2O/7% D2O	50 mM	6.5	1 atm	303	Bruker AVANCE III 600
9	3D HNCO	0.7 mM [U-100% 13C; U-100% 15N] Spl DnaX mini-intein	93% H2O/7% D2O	50 mM	6.5	1 atm	303	Bruker AVANCE III 600
10	3D HNCA	0.7 mM [U-100% 13C; U-100% 15N] Spl DnaX mini-intein	93% H2O/7% D2O	50 mM	6.5	1 atm	303	Bruker AVANCE III 600
11	3D HN(CA)CO	0.7 mM [U-100% 13C; U-100% 15N] Spl DnaX mini-intein	93% H2O/7% D2O	50 mM	6.5	1 atm	303	Bruker AVANCE III 600
12	3D C(CO)NH	0.7 mM [U-100% 13C; U-100% 15N] Spl DnaX mini-intein	93% H2O/7% D2O	50 mM	6.5	1 atm	303	Bruker AVANCE III 600
13	3D H(CCO)NH	0.7 mM [U-100% 13C; U-100% 15N] Spl DnaX mini-intein	93% H2O/7% D2O	50 mM	6.5	1 atm	303	Bruker AVANCE III 600
14	3D HBHA(CO)NH	0.7 mM [U-100% 13C; U-100% 15N] Spl DnaX mini-intein	93% H2O/7% D2O	50 mM	6.5	1 atm	303	Bruker AVANCE III 600
15	3D HCCH-TOCSY	0.7 mM [U-100% 13C; U-100% 15N] Spl DnaX mini-intein	93% H2O/7% D2O	50 mM	6.5	1 atm	303	Bruker AVANCE III 600
16	3D 1H-15N NOESY	0.7 mM [U-100% 13C; U-100% 15N] Spl DnaX mini-intein	93% H2O/7% D2O	50 mM	6.5	1 atm	303	Bruker AVANCE III 600
17	3D 1H-13C NOESY	0.7 mM [U-100% 13C; U-100% 15N] Spl DnaX mini-intein	93% H2O/7% D2O	50 mM	6.5	1 atm	303	Bruker AVANCE III 600

NMR Spectrometer Information
Spectrometer	Manufacturer	Model	Field Strength
1	Bruker	AVANCE III	600

NMR Refinement
Method	Details	Software
Explicit water refined		PONDEROSA

NMR Ensemble Information
Conformer Selection Criteria	structures with the lowest energy
Conformers Calculated Total Number	100
Conformers Submitted Total Number	15
Representative Model	1 (lowest energy)

Computation: NMR Software
#	Classification	Version	Software Name	Author
1	chemical shift assignment	NMRFAM-SPARKY		Woonghee Lee
2	processing	NMRPipe		Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax
3	structure calculation	PONDEROSA		Woonghee Lee
4	refinement	PONDEROSA		Lee, W., Stark, J.L., and Markley, J.L.
5	peak picking	NMRFAM-SPARKY		Lee, W., Tonelli, M., and Markley, J.L.

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 R01GM133198.