Experiment: 5U3H

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	2D 1H-15N HSQC	920 uM protein, 20 mM sodium phosphate, 150 mM sodium chloride, 1 mM EDTA, 1 mM DTT, 400 uM DSS	95% H2O/5% D2O	200 mM	6.60	1 atm	298	Bruker AVANCE III 600
2	2D 1H-13C HSQC	1.4 mM protein, 20 mM sodium phosphate, 150 mM sodium chloride, 1 mM EDTA, 1 mM DTT, 400 uM DSS	95% H2O/5% D2O	200 mM	6.60	1 atm	298	Bruker AVANCE III 600
3	3D HNCO	1.4 mM protein, 20 mM sodium phosphate, 150 mM sodium chloride, 1 mM EDTA, 1 mM DTT, 400 uM DSS	95% H2O/5% D2O	200 mM	6.60	1 atm	298	Bruker AVANCE III 600
4	3D HN(CA)CO	1.4 mM protein, 20 mM sodium phosphate, 150 mM sodium chloride, 1 mM EDTA, 1 mM DTT, 400 uM DSS	95% H2O/5% D2O	200 mM	6.60	1 atm	298	Bruker AVANCE III 600
5	3D HN(CO)CA	1.4 mM protein, 20 mM sodium phosphate, 150 mM sodium chloride, 1 mM EDTA, 1 mM DTT, 400 uM DSS	95% H2O/5% D2O	200 mM	6.60	1 atm	298	Bruker AVANCE III 600
8	3D HNCA	1.4 mM protein, 20 mM sodium phosphate, 150 mM sodium chloride, 1 mM EDTA, 1 mM DTT, 400 uM DSS	95% H2O/5% D2O	200 mM	6.60	1 atm	298	Bruker AVANCE III 600
6	3D HN(COCA)CB	1.4 mM protein, 20 mM sodium phosphate, 150 mM sodium chloride, 1 mM EDTA, 1 mM DTT, 400 uM DSS	95% H2O/5% D2O	200 mM	6.60	1 atm	298	Bruker AVANCE III 600
7	3D HNCACB	1.4 mM protein, 20 mM sodium phosphate, 150 mM sodium chloride, 1 mM EDTA, 1 mM DTT, 400 uM DSS	95% H2O/5% D2O	200 mM	6.60	1 atm	298	Bruker AVANCE III 600
12	3D H(CCCO)NH	1.4 mM protein, 20 mM sodium phosphate, 150 mM sodium chloride, 1 mM EDTA, 1 mM DTT, 400 uM DSS	95% H2O/5% D2O	200 mM	6.60	1 atm	298	Bruker AVANCE III 600
13	3D (H)C(CCO)NH	1.4 mM protein, 20 mM sodium phosphate, 150 mM sodium chloride, 1 mM EDTA, 1 mM DTT, 400 uM DSS	95% H2O/5% D2O	200 mM	6.60	1 atm	298	Bruker AVANCE III 600
14	3D HCCH-TOCSY	1.4 mM protein, 20 mM sodium phosphate, 150 mM sodium chloride, 1 mM EDTA, 1 mM DTT, 400 uM DSS	95% H2O/5% D2O	200 mM	6.60	1 atm	298	Bruker AVANCE III 600
9	3D 1H-15N NOESY-HSQC	920 uM protein, 20 mM sodium phosphate, 150 mM sodium chloride, 1 mM EDTA, 1 mM DTT, 400 uM DSS	95% H2O/5% D2O	200 mM	6.60	1 atm	298	Bruker AVANCE III 600
10	3D 1H-13C HSQC-NOESY	1.4 mM protein, 20 mM sodium phosphate, 150 mM sodium chloride, 1 mM EDTA, 1 mM DTT, 400 uM DSS	100% D2O	200 mM	6.60	1 atm	298	Bruker AVANCE III 600

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

NMR Refinement
Method	Details	Software
molecular dynamics	simulated annealing	CNS

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

Computation: NMR Software
#	Classification	Version	Software Name	Author
1	chemical shift assignment	CARA		Keller and Wuthrich
2	processing	NMRPipe		Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax
3	structure calculation	CYANA		Guntert, Mumenthaler and Wuthrich
4	refinement	CNS		Brunger, Adams, Clore, Gros, Nilges and Read
5	refinement	CYANA		Guntert, Mumenthaler and Wuthrich

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.