Experiment: 6QAM

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
9	2D 1H-15N TROSY	333 uM [U-13C; U-15N; U-2H] Outer membrane protein AlkL	90% H2O/10% D2O	20 mM	7	1 atm	308	Bruker AVANCE III 600
2	3D HNCA	333 uM [U-13C; U-15N; U-2H] Outer membrane protein AlkL	90% H2O/10% D2O	20 mM	7	1 atm	308	Bruker AVANCE III 600
3	3D HNCACB	333 uM [U-13C; U-15N; U-2H] Outer membrane protein AlkL	90% H2O/10% D2O	20 mM	7	1 atm	308	Bruker AVANCE III 600
1	3D HNCO	333 uM [U-13C; U-15N; U-2H] Outer membrane protein AlkL	90% H2O/10% D2O	20 mM	7	1 atm	308	Bruker AVANCE III 600
4	3D HN(CO)CA	333 uM [U-13C; U-15N; U-2H] Outer membrane protein AlkL	90% H2O/10% D2O	20 mM	7	1 atm	308	Bruker AVANCE III 600
5	3D HN(CA)CO	333 uM [U-13C; U-15N; U-2H] Outer membrane protein AlkL	90% H2O/10% D2O	20 mM	7	1 atm	308	Bruker AVANCE III 600
7	3D 1H-15N NOESY TROSY	333 uM [U-13C; U-15N; U-2H] Outer membrane protein AlkL	90% H2O/10% D2O	20 mM	7	1 atm	308	Bruker AVANCE III 600
6	3D 1H-15N NOESY TROSY	333 uM [U-13C; U-15N; U-2H] Outer membrane protein AlkL	90% H2O/10% D2O	20 mM	7	1 atm	308	Bruker AVANCE III 1000
8	3D 1H-15N HSQC NOESY HSQC	333 uM [U-13C; U-15N; U-2H] Outer membrane protein AlkL	90% H2O/10% D2O	20 mM	7	1 atm	308	Bruker AVANCE III 1000

NMR Spectrometer Information
Spectrometer	Manufacturer	Model	Field Strength
1	Bruker	AVANCE III	600
2	Bruker	AVANCE III	1000

NMR Refinement
Method	Details	Software
simulated annealing		CYANA

NMR Ensemble Information
Conformer Selection Criteria	structures with the lowest energy
Conformers Calculated Total Number	500
Conformers Submitted Total Number	20
Representative Model	1 (lowest energy)

Computation: NMR Software
#	Classification	Version	Software Name	Author
1	chemical shift assignment	CcpNmr Analysis		CCPN
2	structure calculation	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.