Experiment: 1RL1

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	2D 15N-1H HSQC	1-2 mM Sgt1 CS domain U-15N, 20 mM Acetic Acid, 5 mM DTT, 93% H2O, 7% D2O	93% H2O/7% D2O	40	4.5	ambient	303
2	3D 15N-edited NOESY	1-2 mM Sgt1 CS domain U-15N, 20 mM Acetic Acid, 5 mM DTT, 93% H2O, 7% D2O	93% H2O/7% D2O	40	4.5	ambient	303
3	3D HNCACB	1-2 mM Sgt1 CS domain U-15N,U-13C, 20 mM Acetic Acid, 5 mM DTT, 93% H2O, 7% D2O	93% H2O/7% D2O	40	4.5	ambient	303
4	3D CBCA(CO)NH	1-2 mM Sgt1 CS domain U-15N,U-13C, 20 mM Acetic Acid, 5 mM DTT, 93% H2O, 7% D2O	93% H2O/7% D2O	40	4.5	ambient	303
5	3D HNCO	1-2 mM Sgt1 CS domain U-15N,U-13C, 20 mM Acetic Acid, 5 mM DTT, 93% H2O, 7% D2O	93% H2O/7% D2O	40	4.5	ambient	303
6	3D C(CCO)NH	1-2 mM Sgt1 CS domain U-15N,U-13C, 20 mM Acetic Acid, 5 mM DTT, 93% H2O, 7% D2O	93% H2O/7% D2O	40	4.5	ambient	303
7	3D H(CCO)NH	1-2 mM Sgt1 CS domain U-15N,U-13C, 20 mM Acetic Acid, 5 mM DTT, 93% H2O, 7% D2O	93% H2O/7% D2O	40	4.5	ambient	303
8	3D HBHA(CCO)NH	1-2 mM Sgt1 CS domain U-15N,U-13C, 20 mM Acetic Acid, 5 mM DTT, 93% H2O, 7% D2O	93% H2O/7% D2O	40	4.5	ambient	303
9	2D 13C-1H CT-HSQC	1-2 mM Sgt1 CS domain U-13C, 20 mM Acetic Acid, 5 mM DTT	100% D2O	40	4.5	ambient	303
10	3D HCCH-TOCSY	1-2 mM Sgt1 CS domain U-13C, 20 mM Acetic Acid, 5 mM DTT	100% D2O	40	4.5	ambient	303
11	3D 13C-edited NOESY	1-2 mM Sgt1 CS domain U-13C, 20 mM Acetic Acid, 5 mM DTT	100% D2O	40	4.5	ambient	303
12	2D 13C-1H CT-HSQC	1-2 mM Sgt1 CS domain, 10%-13C, 20 mM Acetic Acid pH 4.5, 5 mM DTT	100% D2O	40	4.5	ambient	303
13	2D 1H-TOCSY	1-2 mM Sgt1 CS domain, 20 mM Acetic Acid, 5 mM DTT	100% D2O	40	4.5	ambient	303
14	2D DQ	1-2 mM Sgt1 CS domain, 20 mM Acetic Acid, 5 mM DTT	100% D2O	40	4.5	ambient	303

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

NMR Refinement
Method	Details	Software
Distance Geometry and restrained Molecular Dynamics		NMRPipe

NMR Ensemble Information
Conformer Selection Criteria	structures with the lowest energy
Conformers Calculated Total Number	50
Conformers Submitted Total Number	20
Representative Model	19 (lowest energy)

Computation: NMR Software
#	Classification	Version	Software Name	Author
1	processing	NMRPipe		Delaglio
2	data analysis	Sparky		Goddard, Kneller
3	data analysis	PIPP	4.3.2.SGI	Garrett
4	structure solution	DYANA	1.5	Guntert
5	refinement	Amber	7	Pearlman

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 R01GM157729.