2KC7

Solution NMR structure of Bacteroides fragilis protein BF1650. Northeast Structural Genomics Consortium target BfR218

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	2D 1H-15N HSQC	20 mM MES-1, 200 mM sodium chloride-2, 5 mM calcium chloride-3, 10 mM DTT-4, 50 uM DSS-5, 0.02 % sodium azide-6, 1 X protease inhibitiors-7, 0.89 mM [U-100% 13C; U-100% 15N] bfr218 protein-8	90% H2O/10% D2O	215	6.5	ambient	298
2	2D 1H-13C HSQC ali	20 mM MES-1, 200 mM sodium chloride-2, 5 mM calcium chloride-3, 10 mM DTT-4, 50 uM DSS-5, 0.02 % sodium azide-6, 1 X protease inhibitiors-7, 0.89 mM [U-100% 13C; U-100% 15N] bfr218 protein-8	90% H2O/10% D2O	215	6.5	ambient	298
3	2D 1H-13C HSQC aro	20 mM MES-1, 200 mM sodium chloride-2, 5 mM calcium chloride-3, 10 mM DTT-4, 50 uM DSS-5, 0.02 % sodium azide-6, 1 X protease inhibitiors-7, 0.89 mM [U-100% 13C; U-100% 15N] bfr218 protein-8	90% H2O/10% D2O	215	6.5	ambient	298
4	2D 1H-13C CT-HSQC ali	20 mM MES-1, 200 mM sodium chloride-2, 5 mM calcium chloride-3, 10 mM DTT-4, 50 uM DSS-5, 0.02 % sodium azide-6, 1 X protease inhibitiors-7, 0.89 mM [U-100% 13C; U-100% 15N] bfr218 protein-8	90% H2O/10% D2O	215	6.5	ambient	298
5	2D 1H-13C CT-HSQC aro	20 mM MES-1, 200 mM sodium chloride-2, 5 mM calcium chloride-3, 10 mM DTT-4, 50 uM DSS-5, 0.02 % sodium azide-6, 1 X protease inhibitiors-7, 0.89 mM [U-100% 13C; U-100% 15N] bfr218 protein-8	90% H2O/10% D2O	215	6.5	ambient	298
6	3D HNNCO	20 mM MES-1, 200 mM sodium chloride-2, 5 mM calcium chloride-3, 10 mM DTT-4, 50 uM DSS-5, 0.02 % sodium azide-6, 1 X protease inhibitiors-7, 0.89 mM [U-100% 13C; U-100% 15N] bfr218 protein-8	90% H2O/10% D2O	215	6.5	ambient	298
7	(4,3)D GFT CABCA(CO)NHN	20 mM MES-1, 200 mM sodium chloride-2, 5 mM calcium chloride-3, 10 mM DTT-4, 50 uM DSS-5, 0.02 % sodium azide-6, 1 X protease inhibitiors-7, 0.89 mM [U-100% 13C; U-100% 15N] bfr218 protein-8	90% H2O/10% D2O	215	6.5	ambient	298
8	(4,3)D GFT HNNCABCA	20 mM MES-1, 200 mM sodium chloride-2, 5 mM calcium chloride-3, 10 mM DTT-4, 50 uM DSS-5, 0.02 % sodium azide-6, 1 X protease inhibitiors-7, 0.89 mM [U-100% 13C; U-100% 15N] bfr218 protein-8	90% H2O/10% D2O	215	6.5	ambient	298
9	(4,3)D HABCAB(CO)NHN	20 mM MES-1, 200 mM sodium chloride-2, 5 mM calcium chloride-3, 10 mM DTT-4, 50 uM DSS-5, 0.02 % sodium azide-6, 1 X protease inhibitiors-7, 0.89 mM [U-100% 13C; U-100% 15N] bfr218 protein-8	90% H2O/10% D2O	215	6.5	ambient	298
10	(4,3)D GFT HCCH-COSY ali	20 mM MES-1, 200 mM sodium chloride-2, 5 mM calcium chloride-3, 10 mM DTT-4, 50 uM DSS-5, 0.02 % sodium azide-6, 1 X protease inhibitiors-7, 0.89 mM [U-100% 13C; U-100% 15N] bfr218 protein-8	90% H2O/10% D2O	215	6.5	ambient	298
11	(4,3)D GFT HCCH-COSY aro	20 mM MES-1, 200 mM sodium chloride-2, 5 mM calcium chloride-3, 10 mM DTT-4, 50 uM DSS-5, 0.02 % sodium azide-6, 1 X protease inhibitiors-7, 0.89 mM [U-100% 13C; U-100% 15N] bfr218 protein-8	90% H2O/10% D2O	215	6.5	ambient	298
12	3D (H)CCH-TOCSY ali	20 mM MES-1, 200 mM sodium chloride-2, 5 mM calcium chloride-3, 10 mM DTT-4, 50 uM DSS-5, 0.02 % sodium azide-6, 1 X protease inhibitiors-7, 0.89 mM [U-100% 13C; U-100% 15N] bfr218 protein-8	90% H2O/10% D2O	215	6.5	ambient	298
13	3D HN(CA)CO	20 mM MES-1, 200 mM sodium chloride-2, 5 mM calcium chloride-3, 10 mM DTT-4, 50 uM DSS-5, 0.02 % sodium azide-6, 1 X protease inhibitiors-7, 0.89 mM [U-100% 13C; U-100% 15N] bfr218 protein-8	90% H2O/10% D2O	215	6.5	ambient	298
14	3D 1H-15N,13C NOESY	20 mM MES-1, 200 mM sodium chloride-2, 5 mM calcium chloride-3, 10 mM DTT-4, 50 uM DSS-5, 0.02 % sodium azide-6, 1 X protease inhibitiors-7, 0.89 mM [U-100% 13C; U-100% 15N] bfr218 protein-8	90% H2O/10% D2O	215	6.5	ambient	298
15	2D 1H-13C CT-HSQC ali 28ms	20 mM MES-9, 200 mM sodium chloride-10, 5 mM calcium chloride-11, 10 mM DTT-12, 50 uM DSS-13, 0.02 % sodium azide-14, 1 X protease inhibitiors-15, 1 mM [U-5% 13C; U-100% 15N] bfr218 protein-16	90% H2O/10% D2O	215	6.5	ambient	298
16	2D MEXICO	20 mM MES-1, 200 mM sodium chloride-2, 5 mM calcium chloride-3, 10 mM DTT-4, 50 uM DSS-5, 0.02 % sodium azide-6, 1 X protease inhibitiors-7, 0.89 mM [U-100% 13C; U-100% 15N] bfr218 protein-8	90% H2O/10% D2O	215	6.5	ambient	298
17	2D 1H-15N HSQC	20 mM MES-17, 200 mM sodium chloride-18, 5 mM calcium chloride-19, 10 mM DTT-20, 50 uM DSS-21, 0.02 % sodium azide-22, 1 X protease inhibitiors-23, 1 mM [U-5% 13C; U-100% 15N] bfr218 protein-24, 2.65 G/L PF1 PHAGE-25	90% H2O/10% D2O	215	6.5	ambient	298
18	2D 1H-15N TROSY	20 mM MES-17, 200 mM sodium chloride-18, 5 mM calcium chloride-19, 10 mM DTT-20, 50 uM DSS-21, 0.02 % sodium azide-22, 1 X protease inhibitiors-23, 1 mM [U-5% 13C; U-100% 15N] bfr218 protein-24, 2.65 G/L PF1 PHAGE-25	90% H2O/10% D2O	215	6.5	ambient	298
19	2D 1H-15N HSQC	20 mM MES-9, 200 mM sodium chloride-10, 5 mM calcium chloride-11, 10 mM DTT-12, 50 uM DSS-13, 0.02 % sodium azide-14, 1 X protease inhibitiors-15, 1 mM [U-5% 13C; U-100% 15N] bfr218 protein-16	90% H2O/10% D2O	215	6.5	ambient	298
20	2D 1H-15N TROSY	20 mM MES-9, 200 mM sodium chloride-10, 5 mM calcium chloride-11, 10 mM DTT-12, 50 uM DSS-13, 0.02 % sodium azide-14, 1 X protease inhibitiors-15, 1 mM [U-5% 13C; U-100% 15N] bfr218 protein-16	90% H2O/10% D2O	215	6.5	ambient	298

NMR Spectrometer Information
Spectrometer	Manufacturer	Model	Field Strength
1	Varian	INOVA	750
2	Varian	INOVA	600
3	Varian	INOVA	600
4	Varian	INOVA	500

NMR Refinement
Method	Details	Software
simulated annealing	In explicit "water bath"	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	2.1B	Varian
2	processing	PROSA	6.0.2	Guntert
3	data analysis	CARA	1.8.4.2	Keller and Wuthrich
4	chemical shift assignment	CARA	1.8.4.2	Keller and Wuthrich
5	peak picking	CARA	1.8.4.2	Keller and Wuthrich
6	chemical shift assignment	AutoAssign	2.3.0	Zimmerman, Moseley, Kulikowski and Montelione
7	data analysis	TALOS	2007.068.09.07	Cornilescu, Delaglio and Bax
8	structure solution	AutoStructure	2.2.1	Huang, Tejero, Powers and Montelione
9	structure solution	CYANA	3.0	Guntert, Mumenthaler and Wuthrich
10	refinement	CNS	1.2.1	Brunger, Adams, Clore, Gros, Nilges and Read
11	structure validation	PSVS	1.3	Bhattacharya 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.

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2KC7

Solution NMR structure of Bacteroides fragilis protein BF1650. Northeast Structural Genomics Consortium target BfR218