BMRB Entry 15353

Name: Solution NMR Structure of Bordetella bronchiseptica protein BB2007: Northeast Structural Genomics Consortium Target BoR54
Published: 2007-08-10

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PDB ID: 2js4
Entry in NMR Restraints Grid
Validation report in NRG-CING
Chem Shift validation: AVS_full, LACS
BMRB Entry DOI: doi:10.13018/BMR15353
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Nicholas Rego and David Koes
3Dmol.js: molecular visualization with WebGL
Bioinformatics (2015) 31 (8): 1322-1324 doi:10.1093/bioinformatics/btu829

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Title:

Solution NMR Structure of Bordetella bronchiseptica protein BB2007: Northeast Structural Genomics Consortium Target BoR54

Deposition date:

2007-06-29

Original release date:

2007-08-10

Authors:

Eletsky, Alexander; Sukumaran, Dinesh; Wu, Yibing; Singarapu, Kiran; Parish, David; Xu, Duanxiang; Wang, Dongyan; Nwosu, Chioma; Cunningham, Kellie; Xiao, Rong; Liu, Jinfeng; Baran, Michael; Swapna, Gurla; Acton, Thomas; Rost, Burkhard; Montelione, Gaetano; Szyperski, Thomas

Citation:

Citation: Eletsky, Alexander; Szyperski, Thomas. "NMR Solution Structure of Bordetella bronchiseptica protein BB2007" Proteins: Struct. Funct. Genet. ., .-..

Assembly members:

Assembly members:
BoR54, polymer, 70 residues, Formula weight is not available

Natural source:

Natural source: Common Name: not available Taxonomy ID: 518 Superkingdom: Bacteria Kingdom: not available Genus/species: Bordetella bronchiseptica

Experimental source:

Experimental source: Production method: recombinant technology Host organism: Escherichia coli Vector: pET21

Entity Sequences (FASTA):

Entity Sequences (FASTA):
BoR54: MESRLLDILVCPVCKGRLEF QRAQAELVCNADRLAFPVRD GVPIMLEAEARSLDAEAPAQ PSLEHHHHHH

Data sets:

assigned_chemical_shifts
- assigned_chem_shift_list_1

Data type	Count
13C chemical shifts	262
15N chemical shifts	65
1H chemical shifts	446

Additional metadata:

Assembly
Samples and Experiments
Software
Spectrometers
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Assembly:

Entity Assembly ID	Entity Name	Entity ID
1	BoR54	1

Entities:

Entity 1, BoR54 70 residues - Formula weight is not available

C-terminal His-tag LEHHHHHH

1	MET	GLU	SER	ARG	LEU	LEU	ASP	ILE	LEU	VAL
2	CYS	PRO	VAL	CYS	LYS	GLY	ARG	LEU	GLU	PHE
3	GLN	ARG	ALA	GLN	ALA	GLU	LEU	VAL	CYS	ASN
4	ALA	ASP	ARG	LEU	ALA	PHE	PRO	VAL	ARG	ASP
5	GLY	VAL	PRO	ILE	MET	LEU	GLU	ALA	GLU	ALA
6	ARG	SER	LEU	ASP	ALA	GLU	ALA	PRO	ALA	GLN
7	PRO	SER	LEU	GLU	HIS	HIS	HIS	HIS	HIS	HIS

Samples:

NC: BoR54, [U-100% 13C; U-100% 15N], 1.3 mM; NaN3 0.02%; DTT 100 mM; CaCl2 5 mM; NaCl 100 mM; MES 20 mM; H2O 95%; D2O 5%

NC5: BoR54, [U-5% 13C; U-100% 15N], 0.8 mM; NaN3 0.02%; DTT 100 mM; CaCl2 5 mM; NaCl 100 mM; MES 20 mM; H2O 95%; D2O 5%

sample_conditions_1: ionic strength: 0.115 M; pH: 6.5; pressure: 1 atm; temperature: 298 K

Experiments:

Name	Sample	Sample state	Sample conditions
2D 1H-15N HSQC	NC	isotropic	sample_conditions_1
2D 1H-13C HSQC	NC	isotropic	sample_conditions_1
3D HNCO	NC	isotropic	sample_conditions_1
3D HNCACB	NC	isotropic	sample_conditions_1
3D CBCA(CO)NH	NC	isotropic	sample_conditions_1
3D HBHA(CO)NH	NC	isotropic	sample_conditions_1
3D (H)CCH-TOCSY	NC	isotropic	sample_conditions_1
3D (H)CCH-COSY	NC	isotropic	sample_conditions_1
3D 1H-13C,15N NOESY	NC	isotropic	sample_conditions_1
3D (H)CCH-COSY	NC	isotropic	sample_conditions_1
2D 1H-13C HSQC	NC5	isotropic	sample_conditions_1

Software:

VNMR v6.1C, Varian - collection

TOPSPIN v1.3, Bruker Biospin - collection, processing

PROSA v6.0.2, Guntert - processing

CARA v1.8.4, R. Keller - chemical shift assignment, data analysis

CSI v2.0, Brian Sykes, David Wishart - data analysis

TALOS, Cornilescu, Delaglio and Bax - data analysis

CYANA v2.1, Guntert, Mumenthaler and Wuthrich - structure solution

AutoStruct v2.0.0, Huang, Tejero, Powers and Montelione - structure solution

AutoAssign v1.15.1, Zimmerman, Moseley, Kulikowski and Montelione - chemical shift assignment

CNSSOLVE v1.1, Brunger, Adams, Clore, Gros, Nilges and Read - refinement

NMR spectrometers:

Bruker Avance 800 MHz
Varian INOVA 750 MHz

PDB	2JS4
DBJ	BAO68634
EMBL	CAE32504 CAE37856 CAE43042 CCJ49220 CCJ53426
GB	AEE67977 AIW91550 AIW96536 AJB27190 ALH48601
REF	NP_881371 WP_003812895 WP_015064092 WP_057688422 YP_006895834
SP	Q7VVB1 Q7W7F8 Q7WKU6
AlphaFold	Q7VVB1 Q7W7F8 Q7WKU6

1	MET	GLU	SER	ARG	LEU	LEU	ASP	ILE	LEU	VAL
2	CYS	PRO	VAL	CYS	LYS	GLY	ARG	LEU	GLU	PHE
3	GLN	ARG	ALA	GLN	ALA	GLU	LEU	VAL	CYS	ASN
4	ALA	ASP	ARG	LEU	ALA	PHE	PRO	VAL	ARG	ASP
5	GLY	VAL	PRO	ILE	MET	LEU	GLU	ALA	GLU	ALA
6	ARG	SER	LEU	ASP	ALA	GLU	ALA	PRO	ALA	GLN
7	PRO	SER	LEU	GLU	HIS	HIS	HIS	HIS	HIS	HIS

1	MET	GLU	SER	ARG	LEU	LEU	ASP	ILE	LEU	VAL
2	CYS	PRO	VAL	CYS	LYS	GLY	ARG	LEU	GLU	PHE
3	GLN	ARG	ALA	GLN	ALA	GLU	LEU	VAL	CYS	ASN
4	ALA	ASP	ARG	LEU	ALA	PHE	PRO	VAL	ARG	ASP
5	GLY	VAL	PRO	ILE	MET	LEU	GLU	ALA	GLU	ALA
6	ARG	SER	LEU	ASP	ALA	GLU	ALA	PRO	ALA	GLN
7	PRO	SER	LEU	GLU	HIS	HIS	HIS	HIS	HIS	HIS