2LT2

NMR structure of BA42 protein from the psychrophilic bacteria Bizionia argentinensis sp. nov.

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	2D 1H-15N HSQC	0.5 mM [U-100% 13C; U-100% 15N] BA42 protein, 50 mM TrisHCl	90% H2O/10% D2O	0.1	7.5	ambient	301.5
2	3D CBCA(CO)NH	0.5 mM [U-100% 13C; U-100% 15N] BA42 protein, 50 mM TrisHCl	90% H2O/10% D2O	0.1	7.5	ambient	301.5
3	3D HNCO	0.5 mM [U-100% 13C; U-100% 15N] BA42 protein, 50 mM TrisHCl	90% H2O/10% D2O	0.1	7.5	ambient	301.5
4	3D HNCA	0.5 mM [U-100% 13C; U-100% 15N] BA42 protein, 50 mM TrisHCl	90% H2O/10% D2O	0.1	7.5	ambient	301.5
5	3D HN(CO)CA	0.5 mM [U-100% 13C; U-100% 15N] BA42 protein, 50 mM TrisHCl	90% H2O/10% D2O	0.1	7.5	ambient	301.5
6	3D HBHA(CO)NH	0.5 mM [U-100% 13C; U-100% 15N] BA42 protein, 50 mM TrisHCl	90% H2O/10% D2O	0.1	7.5	ambient	301.5
7	3D 1H-15N NOESY	0.5 mM [U-100% 13C; U-100% 15N] BA42 protein, 50 mM TrisHCl	90% H2O/10% D2O	0.1	7.5	ambient	301.5
8	3D 1H-15N TOCSY	0.5 mM [U-100% 13C; U-100% 15N] BA42 protein, 50 mM TrisHCl	90% H2O/10% D2O	0.1	7.5	ambient	301.5
9	3D 1H-13C NOESY	0.5 mM [U-100% 13C; U-100% 15N] BA42 protein, 50 mM TrisHCl	90% H2O/10% D2O	0.1	7.5	ambient	301.5
10	3D 1H-13C NOESY aromatic	0.5 mM [U-100% 13C; U-100% 15N] BA42 protein, 50 mM TrisHCl	90% H2O/10% D2O	0.1	7.5	ambient	301.5
11	3D 1H-13C NOESY aliphatic	0.5 mM [U-100% 13C; U-100% 15N] BA42 protein, 50 mM TrisHCl	90% H2O/10% D2O	0.1	7.5	ambient	301.5

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

NMR Refinement
Method	Details	Software
simulated annealing		X-PLOR

NMR Ensemble Information
Conformer Selection Criteria	structures with the lowest energy
Conformers Calculated Total Number	6000
Conformers Submitted Total Number	20
Representative Model	1 (lowest energy)

Computation: NMR Software
#	Classification	Version	Software Name	Author
1	structure solution	X-PLOR
2	refinement	X-PLOR

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.