2KJP

Solution structure of protein YlbL (BSU15050) from Bacillus subtilis, Northeast Structural Genomics Consortium target sr713a

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-99% 13C; U-99% 15N] protein, 20 mM MES, 200 mM sodium chloride, 5 mM calcium chloride, 100 mM DTT, 3 mM sodium azide	95% H2O/5% D2O	0.3	6.5	ambient	298
2	3D CBCA(CO)NH	0.5 mM [U-99% 13C; U-99% 15N] protein, 20 mM MES, 200 mM sodium chloride, 5 mM calcium chloride, 100 mM DTT, 3 mM sodium azide	95% H2O/5% D2O	0.3	6.5	ambient	298
3	3D HNCO	0.5 mM [U-99% 13C; U-99% 15N] protein, 20 mM MES, 200 mM sodium chloride, 5 mM calcium chloride, 100 mM DTT, 3 mM sodium azide	95% H2O/5% D2O	0.3	6.5	ambient	298
4	3D HNCACB	0.5 mM [U-99% 13C; U-99% 15N] protein, 20 mM MES, 200 mM sodium chloride, 5 mM calcium chloride, 100 mM DTT, 3 mM sodium azide	95% H2O/5% D2O	0.3	6.5	ambient	298
5	3D H(CCO)NH	0.5 mM [U-99% 13C; U-99% 15N] protein, 20 mM MES, 200 mM sodium chloride, 5 mM calcium chloride, 100 mM DTT, 3 mM sodium azide	95% H2O/5% D2O	0.3	6.5	ambient	298
6	3D C(CO)NH	0.5 mM [U-99% 13C; U-99% 15N] protein, 20 mM MES, 200 mM sodium chloride, 5 mM calcium chloride, 100 mM DTT, 3 mM sodium azide	95% H2O/5% D2O	0.3	6.5	ambient	298
7	3D HCCH-TOCSY	0.5 mM [U-99% 13C; U-99% 15N] protein, 20 mM MES, 200 mM sodium chloride, 5 mM calcium chloride, 100 mM DTT, 3 mM sodium azide	95% H2O/5% D2O	0.3	6.5	ambient	298
8	3D 1H-15N NOESY	0.5 mM [U-99% 13C; U-99% 15N] protein, 20 mM MES, 200 mM sodium chloride, 5 mM calcium chloride, 100 mM DTT, 3 mM sodium azide	95% H2O/5% D2O	0.3	6.5	ambient	298
9	3D 1H-13C NOESY	0.5 mM [U-99% 13C; U-99% 15N] protein, 20 mM MES, 200 mM sodium chloride, 5 mM calcium chloride, 100 mM DTT, 3 mM sodium azide	95% H2O/5% D2O	0.3	6.5	ambient	298
10	3D 1H-13C NOESY	0.5 mM [U-99% 13C; U-99% 15N] protein, 20 mM MES, 200 mM sodium chloride, 5 mM calcium chloride, 5 mM DTT, 3 mM sodium azide	100% D2O	0.3	6.5	ambient	298
11	TROSY-HSQC	0.5 mM [U-99% 15N] protein, 20 mM MES, 200 mM sodium chloride, 5 mM calcium chloride, 100 mM DTT, 3 mM sodium azide	95% H2O/5% D2O	0.3	6.5	ambient	298
12	TROSY-HSQC	0.5 mM [U-99% 15N] protein, 20 mM MES, 200 mM sodium chloride, 5 mM calcium chloride, 100 mM DTT, 3 mM sodium azide	95% H2O/5% D2O	0.3	6.5	ambient	298

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

NMR Refinement
Method	Details	Software
simulated annealing	The pseudo atoms labeled ANI are included in the constraint file. These define an alignment frame used in the structural interpretation of RDC data.	VNMR

NMR Ensemble Information
Conformer Selection Criteria	structures with the lowest energy
Conformers Calculated Total Number	90
Conformers Submitted Total Number	21
Representative Model	10 (lowest energy)

Computation: NMR Software
#	Classification	Version	Software Name	Author
1	collection	VNMR		Varian
2	structure solution	X-PLOR NIH		Schwieters, Kuszewski, Tjandra and Clore
3	refinement	X-PLOR NIH		Schwieters, Kuszewski, Tjandra and Clore

RCSB PDB Core Operations are funded by the National Science Foundation (DBI-1832184), 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.