Experiment: 5TVZ

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	2D 1H-15N HSQC	235 uM [U-100% 13C; U-100% 15N] POM152	90% H2O/10% D2O	160 mM	6.8	1 atm	298	Bruker DRX 600
2	3D HNCO	235 uM [U-100% 13C; U-100% 15N] POM152	90% H2O/10% D2O	160 mM	6.8	1 atm	298	Bruker DRX 600
3	3d HNCACO	235 uM [U-100% 13C; U-100% 15N] POM152	90% H2O/10% D2O	160 mM	6.8	1 atm	298	Bruker DRX 600
4	3D HNCA	235 uM [U-100% 13C; U-100% 15N] POM152	90% H2O/10% D2O	160 mM	6.8	1 atm	298	Bruker DRX 900
5	3D HN(CO)CA	235 uM [U-100% 13C; U-100% 15N] POM152	90% H2O/10% D2O	160 mM	6.8	1 atm	298	Bruker DRX 900
6	3D HNCACB	235 uM [U-100% 13C; U-100% 15N] POM152	90% H2O/10% D2O	160 mM	6.8	1 atm	298	Bruker DRX 900
7	3D CBCA(CO)NH	402 uM [U-100% 13C; U-100% 15N] POM152	90% H2O/10% D2O	160 mM	6.8	1 atm	298	Bruker DRX 600
8	3D HBHA(CO)NH	402 uM [U-100% 13C; U-100% 15N] POM152	90% H2O/10% D2O	160 mM	6.8	1 atm	298	Varian INOVA 600
9	3D 1H-15N NOESY	402 uM [U-100% 13C; U-100% 15N] POM152	90% H2O/10% D2O	160 mM	6.8	1 atm	298	Varian INOVA 600
10	3D H(CCO)NH	300 uM [U-100% 13C; U-100% 15N] POM152	90% H2O/10% D2O	160 mM	6.8	1 atm	298	Bruker DRX 600
11	3D C(CO)NH	1.2 mM [U-100% 13C; U-100% 15N] POM152	90% H2O/10% D2O	160 mM	6.8	1 atm	298	Bruker DRX 600
12	2D 1H-13C HSQC aliphatic	324 uM [U-100% 13C; U-100% 15N] POM152	100% D2O	160 mM	6.8	1 atm	298	Varian INOVA 600
13	2D 1H-13C HSQC aromatic	324 uM [U-100% 13C; U-100% 15N] POM152	100% D2O	160 mM	6.8	1 atm	298	Varian INOVA 600
14	3D HCCH-TOCSY	324 uM [U-100% 13C; U-100% 15N] POM152	100% D2O	160 mM	6.8	1 atm	298	Varian INOVA 600
15	3D 1H-13C NOESY aliphatic	324 uM [U-100% 13C; U-100% 15N] POM152	100% D2O	160 mM	6.8	1 atm	298	Bruker DRX 900
16	3D 1H-13C NOESY aromatic	324 uM [U-100% 13C; U-100% 15N] POM152	100% D2O	160 mM	6.8	1 atm	298	Bruker DRX 900

NMR Spectrometer Information
Spectrometer	Manufacturer	Model	Field Strength
1	Bruker	DRX	600
2	Varian	INOVA	600
3	Bruker	DRX	900

NMR Refinement
Method	Details	Software
simulated annealing		CNS

NMR Ensemble Information
Conformer Selection Criteria	structures with the least restraint violations
Conformers Calculated Total Number	2048
Conformers Submitted Total Number	20
Representative Model	1 (lowest energy)

Computation: NMR Software
#	Classification	Version	Software Name	Author
1	chemical shift assignment	NMRView		Johnson, One Moon Scientific
2	structure calculation	ARIA		Linge, O'Donoghue and Nilges
3	refinement	CNS		Brunger, Adams, Clore, Gros, Nilges and Read
4	processing	NMRPipe		Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax
5	structure calculation	CNS		Brunger, Adams, Clore, Gros, Nilges and Read

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.