2KEY

Solution NMR structure of a domain from a putative phage integrase protein BF2284 from Bacteroides fragilis, Northeast Structural Genomics Consortium Target BfR257C

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	2D 1H-15N HSQC	1.05 mM [U-99% 13C; U-99% 15N] BfR257C-1, 10 % [U-2H] D2O-2, 90 % H2O-3, 50 uM DSS-4, 10 mM DTT-5, 200 mM sodium chloride-6, 0.02 % sodium azide-7, 5 mM calcium chloride-8, 20 mM MES-9	90% H2O/10% D2O	430	6.5	ambient	298
2	2D 1H-13C HSQC	1.05 mM [U-99% 13C; U-99% 15N] BfR257C-1, 10 % [U-2H] D2O-2, 90 % H2O-3, 50 uM DSS-4, 10 mM DTT-5, 200 mM sodium chloride-6, 0.02 % sodium azide-7, 5 mM calcium chloride-8, 20 mM MES-9	90% H2O/10% D2O	430	6.5	ambient	298
3	3D HNNCO	1.05 mM [U-99% 13C; U-99% 15N] BfR257C-1, 10 % [U-2H] D2O-2, 90 % H2O-3, 50 uM DSS-4, 10 mM DTT-5, 200 mM sodium chloride-6, 0.02 % sodium azide-7, 5 mM calcium chloride-8, 20 mM MES-9	90% H2O/10% D2O	430	6.5	ambient	298
4	(4,3)D GFT HNNCABCA	1.05 mM [U-99% 13C; U-99% 15N] BfR257C-1, 10 % [U-2H] D2O-2, 90 % H2O-3, 50 uM DSS-4, 10 mM DTT-5, 200 mM sodium chloride-6, 0.02 % sodium azide-7, 5 mM calcium chloride-8, 20 mM MES-9	90% H2O/10% D2O	430	6.5	ambient	298
5	(4,3)D GFT CABCA(CO)NHN	1.05 mM [U-99% 13C; U-99% 15N] BfR257C-1, 10 % [U-2H] D2O-2, 90 % H2O-3, 50 uM DSS-4, 10 mM DTT-5, 200 mM sodium chloride-6, 0.02 % sodium azide-7, 5 mM calcium chloride-8, 20 mM MES-9	90% H2O/10% D2O	430	6.5	ambient	298
6	(4,3)D GFT HabCab(CO)NHN	1.05 mM [U-99% 13C; U-99% 15N] BfR257C-1, 10 % [U-2H] D2O-2, 90 % H2O-3, 50 uM DSS-4, 10 mM DTT-5, 200 mM sodium chloride-6, 0.02 % sodium azide-7, 5 mM calcium chloride-8, 20 mM MES-9	90% H2O/10% D2O	430	6.5	ambient	298
7	(4,3)D GFT HCCH	1.05 mM [U-99% 13C; U-99% 15N] BfR257C-1, 10 % [U-2H] D2O-2, 90 % H2O-3, 50 uM DSS-4, 10 mM DTT-5, 200 mM sodium chloride-6, 0.02 % sodium azide-7, 5 mM calcium chloride-8, 20 mM MES-9	90% H2O/10% D2O	430	6.5	ambient	298
8	3D simultaneous NCaliCaro HH NOESY	1.05 mM [U-99% 13C; U-99% 15N] BfR257C-1, 10 % [U-2H] D2O-2, 90 % H2O-3, 50 uM DSS-4, 10 mM DTT-5, 200 mM sodium chloride-6, 0.02 % sodium azide-7, 5 mM calcium chloride-8, 20 mM MES-9	90% H2O/10% D2O	430	6.5	ambient	298
9	2D 1H-13C HSQC	0.77 mM [U-5% 13C; U-99% 15N] BfR257C-10, 10 % [U-2H] D2O-11, 90 % H2O-12, 50 uM DSS-13, 10 mM DTT-14, 200 mM sodium chloride-15, 0.02 % sodium azide-16, 5 mM calcium chloride-17, 20 mM MES-18	90% H2O/10% D2O	430	6.5	ambient	298

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

NMR Refinement
Method	Details	Software
simulated annealing, molecular dynamics		VnmrJ

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	collection	VnmrJ		Varian
2	processing	NMRPipe		Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax
3	processing	NMRDraw		Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax
4	data analysis	XEASY		Bartels et al.
5	processing	SPSCAN		Glaser
6	chemical shift assignment	AutoAssign		Zimmerman, Moseley, Kulikowski and Montelione
7	structure solution	CSI		Wishart and Sykes
8	structure solution	TALOS		Cornilescu, Delaglio and Bax
9	structure solution	CYANA		Guntert, Mumenthaler and Wuthrich
10	refinement	CNS		Brunger, Adams, Clore, Gros, Nilges and Read
11	data analysis	MOLMOL		Koradi, Billeter and Wuthrich
12	refinement	PSVS		Bhattacharya and Montelione

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.