Experiment: 6Y1H

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	2D 1H-15N HSQC	1.8 mM [U-100% 13C; U-100% 15N] ComGC, 25 mM NA Na2HPO4/NaH2PO4, 50 mM NA NaCl, 5 % NA D2O	95% H2O/5% D2O	50 mM	6.0	1 atm	298	Bruker AVANCE III 800
2	2D 1H-13C HSQC aliphatic	1.8 mM [U-100% 13C; U-100% 15N] ComGC, 25 mM NA Na2HPO4/NaH2PO4, 50 mM NA NaCl, 5 % NA D2O	95% H2O/5% D2O	50 mM	6.0	1 atm	298	Bruker AVANCE III 800
3	3D CBCANH	1.8 mM [U-100% 13C; U-100% 15N] ComGC, 25 mM NA Na2HPO4/NaH2PO4, 50 mM NA NaCl, 5 % NA D2O	95% H2O/5% D2O	50 mM	6.0	1 atm	298	Bruker AVANCE III 800
4	3D CBCA(CO)NH	1.8 mM [U-100% 13C; U-100% 15N] ComGC, 25 mM NA Na2HPO4/NaH2PO4, 50 mM NA NaCl, 5 % NA D2O	95% H2O/5% D2O	50 mM	6.0	1 atm	298	Bruker AVANCE III 800
5	3D HNCA	1.8 mM [U-100% 13C; U-100% 15N] ComGC, 25 mM NA Na2HPO4/NaH2PO4, 50 mM NA NaCl, 5 % NA D2O	95% H2O/5% D2O	50 mM	6.0	1 atm	298	Bruker AVANCE III 800
6	3D HNCO	1.8 mM [U-100% 13C; U-100% 15N] ComGC, 25 mM NA Na2HPO4/NaH2PO4, 50 mM NA NaCl, 5 % NA D2O	95% H2O/5% D2O	50 mM	6.0	1 atm	298	Bruker AVANCE III 800
7	3D HN(CA)CO	1.8 mM [U-100% 13C; U-100% 15N] ComGC, 25 mM NA Na2HPO4/NaH2PO4, 50 mM NA NaCl, 5 % NA D2O	95% H2O/5% D2O	50 mM	6.0	1 atm	298	Bruker AVANCE III 800
8	3D HCCCONH	1.8 mM [U-100% 13C; U-100% 15N] ComGC, 25 mM NA Na2HPO4/NaH2PO4, 50 mM NA NaCl, 5 % NA D2O	95% H2O/5% D2O	50 mM	6.0	1 atm	298	Bruker AVANCE III 800
9	3D CCCONH	1.8 mM [U-100% 13C; U-100% 15N] ComGC, 25 mM NA Na2HPO4/NaH2PO4, 50 mM NA NaCl, 5 % NA D2O	95% H2O/5% D2O	50 mM	6.0	1 atm	298	Bruker AVANCE III 800
10	3D HCCH-TOCSY	1.8 mM [U-100% 13C; U-100% 15N] ComGC, 25 mM NA Na2HPO4/NaH2PO4, 50 mM NA NaCl, 5 % NA D2O	95% H2O/5% D2O	50 mM	6.0	1 atm	298	Bruker AVANCE III 800
11	3D HBHA(CO)NH	1.8 mM [U-100% 13C; U-100% 15N] ComGC, 25 mM NA Na2HPO4/NaH2PO4, 50 mM NA NaCl, 5 % NA D2O	95% H2O/5% D2O	50 mM	6.0	1 atm	298	Bruker AVANCE III 800
12	2D IPAP HSQC	0.5 mM [U-100% 15N] ComGC, 25 mM NA Na2HPO4/NaH2PO4, 50 mM NA NaCl, 5 % NA D2O	95% H2O/5% D2O	50 mM	6.0	1 atm	298	Bruker AVANCE III 800
13	2D IPAP HSQC	0.5 mM [U-100% 15N] ComGC, 25 mM NA Na2HPO4/NaH2PO4, 50 mM NA NaCl, 5 % NA D2O, 3.0 % NA PEG/hexanol	95% H2O/5% D2O	50 mM	6.0	1 atm	298	Bruker AVANCE III 800
14	3D 15N NOESY	1.8 mM [U-100% 13C; U-100% 15N] ComGC, 25 mM NA Na2HPO4/NaH2PO4, 50 mM NA NaCl, 5 % NA D2O	95% H2O/5% D2O	50 mM	6.0	1 atm	298	Bruker AVANCE III 800
15	3D 13C NOESY	1.8 mM [U-100% 13C; U-100% 15N] ComGC, 25 mM NA Na2HPO4/NaH2PO4, 50 mM NA NaCl, 5 % NA D2O	95% H2O/5% D2O	50 mM	6.0	1 atm	298	Bruker AVANCE III 800

NMR Spectrometer Information
Spectrometer	Manufacturer	Model	Field Strength
1	Bruker	AVANCE III	800

NMR Refinement
Method	Details	Software
simulated annealing		X-PLOR NIH

NMR Ensemble Information
Conformer Selection Criteria	structures with the lowest energy
Conformers Calculated Total Number	100
Conformers Submitted Total Number	10
Representative Model	1 (lowest energy)

Computation: NMR Software
#	Classification	Version	Software Name	Author
1	processing	NMRPipe		Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax
2	peak picking	Sparky		Goddard
3	chemical shift assignment	Sparky		Goddard
4	structure calculation	X-PLOR NIH		Schwieters, Kuszewski, Tjandra and Clore
5	refinement	X-PLOR NIH		Schwieters, Kuszewski, Tjandra and Clore

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.