Experiment: 5YOZ

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	2D 1H-15N HSQC	20 mM sodium phosphate, 50 mM sodium chloride, 5 mM magnesium chloride, 1 mM GTP, 2 mM DTT, 3 % glycerol, 0.1 % sodium azide	95% H2O/5% D2O	50 mM	6.5	1 atm	298	Varian INOVA 600
2	2D 1H-13C HSQC aliphatic	20 mM sodium phosphate, 50 mM sodium chloride, 5 mM magnesium chloride, 1 mM GTP, 2 mM DTT, 3 % glycerol, 0.1 % sodium azide	95% H2O/5% D2O	50 mM	6.5	1 atm	298	Bruker AVANCE 800
3	2D 1H-13C HSQC aromatic	20 mM sodium phosphate, 50 mM sodium chloride, 5 mM magnesium chloride, 1 mM GTP, 2 mM DTT, 3 % glycerol, 0.1 % sodium azide	95% H2O/5% D2O	50 mM	6.5	1 atm	298	Bruker AVANCE 800
4	2D CBHE	20 mM sodium phosphate, 50 mM sodium chloride, 5 mM magnesium chloride, 1 mM GTP, 2 mM DTT, 3 % glycerol, 0.1 % sodium azide	95% H2O/5% D2O	50 mM	6.5	1 atm	298	Varian INOVA 600
5	2D CBHD	20 mM sodium phosphate, 50 mM sodium chloride, 5 mM magnesium chloride, 1 mM GTP, 2 mM DTT, 3 % glycerol, 0.1 % sodium azide	95% H2O/5% D2O	50 mM	6.5	1 atm	298	Varian INOVA 600
6	3D CBCA(CO)NH	20 mM sodium phosphate, 50 mM sodium chloride, 5 mM magnesium chloride, 1 mM GTP, 2 mM DTT, 3 % glycerol, 0.1 % sodium azide	95% H2O/5% D2O	50 mM	6.5	1 atm	298	Varian INOVA 600
11	3D HNCACB	20 mM sodium phosphate, 50 mM sodium chloride, 5 mM magnesium chloride, 1 mM GTP, 2 mM DTT, 3 % glycerol, 0.1 % sodium azide	95% H2O/5% D2O	50 mM	6.5	1 atm	298	Varian INOVA 600
10	3D HNCA	20 mM sodium phosphate, 50 mM sodium chloride, 5 mM magnesium chloride, 1 mM GTP, 2 mM DTT, 3 % glycerol, 0.1 % sodium azide	95% H2O/5% D2O	50 mM	6.5	1 atm	298	Varian INOVA 600
9	3D HNCO	20 mM sodium phosphate, 50 mM sodium chloride, 5 mM magnesium chloride, 1 mM GTP, 2 mM DTT, 3 % glycerol, 0.1 % sodium azide	95% H2O/5% D2O	50 mM	6.5	1 atm	298	Varian INOVA 600
8	3D HN(CA)CO	20 mM sodium phosphate, 50 mM sodium chloride, 5 mM magnesium chloride, 1 mM GTP, 2 mM DTT, 3 % glycerol, 0.1 % sodium azide	95% H2O/5% D2O	50 mM	6.5	1 atm	298	Varian INOVA 600
7	3D H(CCO)NH	20 mM sodium phosphate, 50 mM sodium chloride, 5 mM magnesium chloride, 1 mM GTP, 2 mM DTT, 3 % glycerol, 0.1 % sodium azide	95% H2O/5% D2O	50 mM	6.5	1 atm	298	Varian INOVA 600
15	3D C(CO)NH	20 mM sodium phosphate, 50 mM sodium chloride, 5 mM magnesium chloride, 1 mM GTP, 2 mM DTT, 3 % glycerol, 0.1 % sodium azide	95% H2O/5% D2O	50 mM	6.5	1 atm	298	Varian INOVA 600
14	3D 1H-15N NOESY	20 mM sodium phosphate, 50 mM sodium chloride, 5 mM magnesium chloride, 1 mM GTP, 2 mM DTT, 3 % glycerol, 0.1 % sodium azide	95% H2O/5% D2O	50 mM	6.5	1 atm	298	Bruker AVANCE 800
13	3D 1H-15N TOCSY	20 mM sodium phosphate, 50 mM sodium chloride, 5 mM magnesium chloride, 1 mM GTP, 2 mM DTT, 3 % glycerol, 0.1 % sodium azide	95% H2O/5% D2O	50 mM	6.5	1 atm	298	Varian INOVA 600
12	3D HCCH-TOCSY	20 mM sodium phosphate, 50 mM sodium chloride, 5 mM magnesium chloride, 1 mM GTP, 2 mM DTT, 3 % glycerol, 0.1 % sodium azide	95% H2O/5% D2O	50 mM	6.5	1 atm	298	Varian INOVA 600
23	3D 1H-13C NOESY aliphatic	20 mM sodium phosphate, 50 mM sodium chloride, 5 mM magnesium chloride, 1 mM GTP, 2 mM DTT, 3 % glycerol, 0.1 % sodium azide	95% H2O/5% D2O	50 mM	6.5	1 atm	298	Bruker AVANCE 800
24	3D 1H-13C NOESY aromatic	20 mM sodium phosphate, 50 mM sodium chloride, 5 mM magnesium chloride, 1 mM GTP, 2 mM DTT, 3 % glycerol, 0.1 % sodium azide	95% H2O/5% D2O	50 mM	6.5	1 atm	298	Bruker AVANCE 800

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

NMR Refinement
Method	Details	Software
molecular dynamics		CNS

NMR Ensemble Information
Conformer Selection Criteria	structures with the lowest energy
Conformers Calculated Total Number	200
Conformers Submitted Total Number	10
Representative Model	1 (lowest energy)

Computation: NMR Software
#	Classification	Version	Software Name	Author
1	refinement	CNS		BRUNGER, ADAMS, CLORE, GROS, NILGES AND READ
2	structure solution	CYANA
3	structure solution	CARA

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.