6TO6

Solution structure of the modulator of repression (MOR) of the temperate bacteriophage TP901-1 from Lactococcus lactis

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	HCCH-TOCSY	700 uM [U-13C; U-15N] MOR	90% H2O/10% D2O	100 mM	6.5	1 atm	298	Bruker AVANCE III 950
2	[1H-1H] NOESY-15N-HSQC	700 uM [U-13C; U-15N] MOR	90% H2O/10% D2O	100 mM	6.5	1 atm	298	Bruker AVANCE III 700
3	aliphatic [1H-1H]-NOESY-13C-HSQC	700 uM [U-13C; U-15N] MOR	90% H2O/10% D2O	100 mM	6.5	1 atm	298	Bruker AVANCE III 700
4	aromatic [1H-1H]-NOESY-13C-HSQC	700 uM [U-13C; U-15N] MOR	90% H2O/10% D2O	100 mM	6.5	1 atm	298	Bruker AVANCE III 700
5	HNCO	700 uM [U-13C; U-15N] MOR	90% H2O/10% D2O	100 mM	6.5	1 atm	298	Bruker AVANCE III 600
6	HN(CA)CO	700 uM [U-13C; U-15N] MOR	90% H2O/10% D2O	100 mM	6.5	1 atm	298	Bruker AVANCE III 600
7	HN(CO)CACB	700 uM [U-13C; U-15N] MOR	90% H2O/10% D2O	100 mM	6.5	1 atm	298	Bruker AVANCE III 600
8	HNCACB	700 uM [U-13C; U-15N] MOR	90% H2O/10% D2O	100 mM	6.5	1 atm	298	Bruker AVANCE III 600
9	HSQC	700 uM [U-13C; U-15N] MOR	90% H2O/10% D2O	100 mM	6.5	1 atm	298	Bruker AVANCE III 600

NMR Spectrometer Information
Spectrometer	Manufacturer	Model	Field Strength
1	Bruker	AVANCE III	950
2	Bruker	AVANCE III	700
3	Bruker	AVANCE III	600

NMR Refinement
Method	Details	Software
torsion angle dynamics		CNS

NMR Ensemble Information
Conformer Selection Criteria	NULL EMARK:
Conformers Calculated Total Number	80
Conformers Submitted Total Number	20
Representative Model	1 (lowest energy)

Computation: NMR Software
#	Classification	Version	Software Name	Author
1	data analysis	UNIO		Herrmann, T. et al
5	structure calculation	CYANA		Guntert, Mumenthaler and Wuthrich
6	refinement	CNS		Brunger, Adams, Clore, Gros, Nilges and Read
7	chemical shift assignment	CcpNmr Analysis		CCPN

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.