2KVZ

Structure of residues 161-235 of putative peptidoglycan binding protein lmo0835 from Listeria monocytogenes: target LmR64B of the Northeast Structural Genomics Consortium

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	2D 1H-15N HSQC	0.92 mM [U-99% 13C; U-99% 15N] lmo0835, 100 mM NaCl, 20 mM Sodium Acetate, 5 mM Calcium Chloride	95% H2O/5% D2O	125	4.5	ambient	293
2	2D 1H-13C HSQC	0.92 mM [U-99% 13C; U-99% 15N] lmo0835, 100 mM NaCl, 20 mM Sodium Acetate, 5 mM Calcium Chloride	95% H2O/5% D2O	125	4.5	ambient	293
3	3D CBCA(CO)NH	0.92 mM [U-99% 13C; U-99% 15N] lmo0835, 100 mM NaCl, 20 mM Sodium Acetate, 5 mM Calcium Chloride	95% H2O/5% D2O	125	4.5	ambient	293
4	3D HNCACB	0.92 mM [U-99% 13C; U-99% 15N] lmo0835, 100 mM NaCl, 20 mM Sodium Acetate, 5 mM Calcium Chloride	95% H2O/5% D2O	125	4.5	ambient	293
5	3D HNCO	0.92 mM [U-99% 13C; U-99% 15N] lmo0835, 100 mM NaCl, 20 mM Sodium Acetate, 5 mM Calcium Chloride	95% H2O/5% D2O	125	4.5	ambient	293
6	3D HBHA(CO)NH	0.92 mM [U-99% 13C; U-99% 15N] lmo0835, 100 mM NaCl, 20 mM Sodium Acetate, 5 mM Calcium Chloride	95% H2O/5% D2O	125	4.5	ambient	293
7	3D HCCH-TOCSY	0.92 mM [U-99% 13C; U-99% 15N] lmo0835, 100 mM NaCl, 20 mM Sodium Acetate, 5 mM Calcium Chloride	95% H2O/5% D2O	125	4.5	ambient	293
8	3D 1H-15N NOESY	0.92 mM [U-99% 13C; U-99% 15N] lmo0835, 100 mM NaCl, 20 mM Sodium Acetate, 5 mM Calcium Chloride	95% H2O/5% D2O	125	4.5	ambient	293
9	3D 1H-13C NOESY	0.92 mM [U-99% 13C; U-99% 15N] lmo0835, 100 mM NaCl, 20 mM Sodium Acetate, 5 mM Calcium Chloride	95% H2O/5% D2O	125	4.5	ambient	293
10	3D C(CO)NH	0.92 mM [U-99% 13C; U-99% 15N] lmo0835, 100 mM NaCl, 20 mM Sodium Acetate, 5 mM Calcium Chloride	95% H2O/5% D2O	125	4.5	ambient	293
11	4D HCCH HMQC-NOESY-HMQC	0.92 mM [U-99% 13C; U-99% 15N] lmo0835, 100 mM NaCl, 20 mM Sodium Acetate, 5 mM Calcium Chloride	100% D2O	125	4.5	ambient	293
12	2D 1H-13C HSQC	0.92 mM [5% 13C biosynthetically directed labeling, U-99% 15N] lmo0835, 100 mM NaCl, 20 mM Sodium Acetate, 5 mM Calcium Chloride	95% H2O/5% D2O	125	4.5	ambient	293

NMR Spectrometer Information
Spectrometer	Manufacturer	Model	Field Strength
1	Varian	INOVA	600
2	Varian	INOVA	750

NMR Refinement
Method	Details	Software
molecular dynamics, simulated annealing		Sparky

NMR Ensemble Information
Conformer Selection Criteria	low energy, few violations, favoravle backbone torsions
Conformers Calculated Total Number	40
Conformers Submitted Total Number	20
Representative Model	1 (no criteria)

Computation: NMR Software
#	Classification	Version	Software Name	Author
1	chemical shift assignment	Sparky		Goddard
2	refinement	CNS		Brunger, Adams, Clore, Gros, Nilges and Read
3	structure solution	X-PLOR NIH		Schwieters, Kuszewski, Tjandra and Clore
4	structure solution	AutoStructure		Huang, Tejero, Powers and Montelione

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.