2KQ8

Solution NMR structure of a domain from BT9727_4915 from Bacillus thuringiensis, Northeast Structural Genomics Consortium Target BuR95A

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	2D 1H-15N HSQC	0.905 mM [U-98% 13C; U-98% 15N] BuR95A, 90 v/v H2O, 10 v/v [U-100% 2H] D2O, 20 mM NH4OAc, 200 mM NaCl, 5 mM CaCl2, 10 mM DTT, 50 uM DSS	90% H2O/10% D2O	217.5	4.5	ambient	298
2	2D 1H-13C HSQC	0.905 mM [U-98% 13C; U-98% 15N] BuR95A, 90 v/v H2O, 10 v/v [U-100% 2H] D2O, 20 mM NH4OAc, 200 mM NaCl, 5 mM CaCl2, 10 mM DTT, 50 uM DSS	90% H2O/10% D2O	217.5	4.5	ambient	298
3	GFT (4,3)D CABCA(CO)NHN	0.905 mM [U-98% 13C; U-98% 15N] BuR95A, 90 v/v H2O, 10 v/v [U-100% 2H] D2O, 20 mM NH4OAc, 200 mM NaCl, 5 mM CaCl2, 10 mM DTT, 50 uM DSS	90% H2O/10% D2O	217.5	4.5	ambient	298
4	GFT (4,3)D HNNCABCA	0.905 mM [U-98% 13C; U-98% 15N] BuR95A, 90 v/v H2O, 10 v/v [U-100% 2H] D2O, 20 mM NH4OAc, 200 mM NaCl, 5 mM CaCl2, 10 mM DTT, 50 uM DSS	90% H2O/10% D2O	217.5	4.5	ambient	298
5	GFT (4,3)D HABCAB(CO)NHN	0.905 mM [U-98% 13C; U-98% 15N] BuR95A, 90 v/v H2O, 10 v/v [U-100% 2H] D2O, 20 mM NH4OAc, 200 mM NaCl, 5 mM CaCl2, 10 mM DTT, 50 uM DSS	90% H2O/10% D2O	217.5	4.5	ambient	298
6	3D HNCA	0.905 mM [U-98% 13C; U-98% 15N] BuR95A, 90 v/v H2O, 10 v/v [U-100% 2H] D2O, 20 mM NH4OAc, 200 mM NaCl, 5 mM CaCl2, 10 mM DTT, 50 uM DSS	90% H2O/10% D2O	217.5	4.5	ambient	298
7	simNOESY	0.905 mM [U-98% 13C; U-98% 15N] BuR95A, 90 v/v H2O, 10 v/v [U-100% 2H] D2O, 20 mM NH4OAc, 200 mM NaCl, 5 mM CaCl2, 10 mM DTT, 50 uM DSS	90% H2O/10% D2O	217.5	4.5	ambient	298
8	3D 1H-15N TOCSY	1.041 mM [U-5% 13C; U-98% 15N] BuR95A, 90 v/v H2O, 10 v/v [U-100% 2H] D2O, 20 mM NH4OAc, 200 mM NaCl, 5 mM CaCl2, 10 mM DTT, 50 uM DSS	90% H2O/10% D2O	217.5	4.5	ambient	298
9	3D HNCO	0.905 mM [U-98% 13C; U-98% 15N] BuR95A, 90 v/v H2O, 10 v/v [U-100% 2H] D2O, 20 mM NH4OAc, 200 mM NaCl, 5 mM CaCl2, 10 mM DTT, 50 uM DSS	90% H2O/10% D2O	217.5	4.5	ambient	298
10	2D 1H-13C HSQC	1.041 mM [U-5% 13C; U-98% 15N] BuR95A, 90 v/v H2O, 10 v/v [U-100% 2H] D2O, 20 mM NH4OAc, 200 mM NaCl, 5 mM CaCl2, 10 mM DTT, 50 uM DSS	90% H2O/10% D2O	217.5	4.5	ambient	298

NMR Spectrometer Information
Spectrometer	Manufacturer	Model	Field Strength
1	Varian	INOVA	600
2	Bruker	AVANCE	800

NMR Refinement
Method	Details	Software
simulated annealing		AutoAssign

NMR Ensemble Information
Conformer Selection Criteria	target function
Conformers Calculated Total Number	100
Conformers Submitted Total Number	20
Representative Model	1 (lowest energy)

Computation: NMR Software
#	Classification	Version	Software Name	Author
1	chemical shift assignment	AutoAssign		Zimmerman, Moseley, Kulikowski and Montelione
2	structure solution	AutoStructure		Huang, Tejero, Powers and Montelione
3	refinement	CNS		Brunger, Adams, Clore, Gros, Nilges and Read
4	structure solution	CYANA		Guntert, Mumenthaler and Wuthrich
5	processing	NMRPipe		Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax
6	refinement	PSVS		Bhattacharya and Montelione
7	refinement	TALOS		Cornilescu, Delaglio and Bax
8	chemical shift assignment	XEASY		Bartels et al.
9	collection	VnmrJ		Varian
10	collection	TopSpin		Bruker Biospin
11	processing	PROSA		Guntert
12	processing	NMRDraw		Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax
13	refinement	MOLMOL		Koradi, Billeter and Wuthrich
14	processing	SPSCAN		Glaser

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.