BMRB Entry 16517

Name: Solution structure of an arsenate reductase (ArsC) related protein from Brucella melitensis. Seattle Structural Genomics Center for Infectious Disease (SSGCID) target BrabA.00007.a.
Published: 2009-10-23

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PDB ID: 2kok
Entry in NMR Restraints Grid
Validation report in NRG-CING
Chem Shift validation: AVS_anomalous, AVS_full, LACS, SPARTA
BMRB Entry DOI: doi:10.13018/BMR16517
MolProbity Validation Chart

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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 structure of an arsenate reductase (ArsC) related protein from Brucella melitensis. Seattle Structural Genomics Center for Infectious Disease (SSGCID) target BrabA.00007.a.

Deposition date:

2009-09-23

Original release date:

2009-10-23

Authors:

Buchko, Garry

Citation:

Citation: Buchko, Garry; Hewitt, Stephen; Napuli, Alberto; Van Voorhis, Wesley; Myler, Peter. "Solution structure of an arsenate reductase-related protein, YffB, from Brucella melitensis, the etiological agent responsible for brucellosis." Acta Crystallogr. Sect. F Struct. Biol. Cryst. Commun. 67, 1129-1136 (2011).
PubMed: 21904062

Assembly members:

Assembly members:
BR7, polymer, 120 residues, Formula weight is not available

Natural source:

Natural source: Common Name: Brucella melitensis Taxonomy ID: 29459 Superkingdom: Bacteria Kingdom: not available Genus/species: Brucella melitensis

Experimental source:

Experimental source: Production method: recombinant technology Host organism: Escherichia coli Vector: AVA0421

Entity Sequences (FASTA):

Entity Sequences (FASTA):
BR7: GPGSMSVTIYGIKNCDTMKK ARIWLEDHGIDYTFHDYKKE GLDAETLDRFLKTVPWEQLL NRAGTTFRKLPEDVRSNVDA ASARELMLAQPSMVKRPVLE RDGKLMVGFKPAQYEAYFKL

Data sets:

assigned_chemical_shifts
- assigned_chem_shift_list_1

Data type	Count
13C chemical shifts	519
15N chemical shifts	118
1H chemical shifts	772

Additional metadata:

Assembly
Samples and Experiments
Software
Spectrometers
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Assembly:

Entity Assembly ID	Entity Name	Entity ID
1	BR7	1

Entities:

Entity 1, BR7 120 residues - Formula weight is not available

1	GLY	PRO	GLY	SER	MET	SER	VAL	THR	ILE	TYR
2	GLY	ILE	LYS	ASN	CYS	ASP	THR	MET	LYS	LYS
3	ALA	ARG	ILE	TRP	LEU	GLU	ASP	HIS	GLY	ILE
4	ASP	TYR	THR	PHE	HIS	ASP	TYR	LYS	LYS	GLU
5	GLY	LEU	ASP	ALA	GLU	THR	LEU	ASP	ARG	PHE
6	LEU	LYS	THR	VAL	PRO	TRP	GLU	GLN	LEU	LEU
7	ASN	ARG	ALA	GLY	THR	THR	PHE	ARG	LYS	LEU
8	PRO	GLU	ASP	VAL	ARG	SER	ASN	VAL	ASP	ALA
9	ALA	SER	ALA	ARG	GLU	LEU	MET	LEU	ALA	GLN
10	PRO	SER	MET	VAL	LYS	ARG	PRO	VAL	LEU	GLU
11	ARG	ASP	GLY	LYS	LEU	MET	VAL	GLY	PHE	LYS
12	PRO	ALA	GLN	TYR	GLU	ALA	TYR	PHE	LYS	LEU

Samples:

sample_1: BR7 1.5 ± 0.2 mM; sodium chloride 100 ± 3 mM; TRIS 20 ± 1 mM; DTT 1 ± 0.2 mM; H2O 90%; D2O 10%

sample_2: BR7 1.0 ± 0.2 mM; sodium chloride 100 ± 3 mM; TRIS 20 ± 1 mM; DTT 1 ± 0.2 mM; D2O 100%

sample_conditions_1: ionic strength: 0.12 M; pH: 7.1; pressure: 1.0 atm; temperature: 293 K

Experiments:

Name	Sample	Sample state	Sample conditions
2D 1H-15N HSQC	sample_1	isotropic	sample_conditions_1
2D 1H-13C HSQC	sample_1	isotropic	sample_conditions_1
3D 1H-15N NOESY	sample_1	isotropic	sample_conditions_1
3D 1H-13C NOESY	sample_1	isotropic	sample_conditions_1
3D HNCO	sample_1	isotropic	sample_conditions_1
3D HNCACB	sample_1	isotropic	sample_conditions_1
3D HN(CO)CA	sample_1	isotropic	sample_conditions_1
3D C(CO)NH	sample_1	isotropic	sample_conditions_1
3D H(CCO)NH	sample_1	isotropic	sample_conditions_1
deuterium exchange	sample_2	isotropic	sample_conditions_1
3D HBHA_CO_NH	sample_1	isotropic	sample_conditions_1

Software:

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

FELIX v2007, Accelrys Software Inc. - processing

SPARKY v3.115, Goddard - data analysis

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

NMR spectrometers:

Varian INOVA 750 MHz
Varian INOVA 600 MHz
Varian INOVA 800 MHz

PDB	2KOK
EMBL	CAJ10355 CDL75783
GB	AAL52738 AAN29316 AAX73792 ABQ60828 ABX61465
REF	WP_002963533 WP_004682989 WP_006079395 WP_006173775 WP_008508080

1	GLY	PRO	GLY	SER	MET	SER	VAL	THR	ILE	TYR
2	GLY	ILE	LYS	ASN	CYS	ASP	THR	MET	LYS	LYS
3	ALA	ARG	ILE	TRP	LEU	GLU	ASP	HIS	GLY	ILE
4	ASP	TYR	THR	PHE	HIS	ASP	TYR	LYS	LYS	GLU
5	GLY	LEU	ASP	ALA	GLU	THR	LEU	ASP	ARG	PHE
6	LEU	LYS	THR	VAL	PRO	TRP	GLU	GLN	LEU	LEU
7	ASN	ARG	ALA	GLY	THR	THR	PHE	ARG	LYS	LEU
8	PRO	GLU	ASP	VAL	ARG	SER	ASN	VAL	ASP	ALA
9	ALA	SER	ALA	ARG	GLU	LEU	MET	LEU	ALA	GLN
10	PRO	SER	MET	VAL	LYS	ARG	PRO	VAL	LEU	GLU
11	ARG	ASP	GLY	LYS	LEU	MET	VAL	GLY	PHE	LYS
12	PRO	ALA	GLN	TYR	GLU	ALA	TYR	PHE	LYS	LEU

1	GLY	PRO	GLY	SER	MET	SER	VAL	THR	ILE	TYR
2	GLY	ILE	LYS	ASN	CYS	ASP	THR	MET	LYS	LYS
3	ALA	ARG	ILE	TRP	LEU	GLU	ASP	HIS	GLY	ILE
4	ASP	TYR	THR	PHE	HIS	ASP	TYR	LYS	LYS	GLU
5	GLY	LEU	ASP	ALA	GLU	THR	LEU	ASP	ARG	PHE
6	LEU	LYS	THR	VAL	PRO	TRP	GLU	GLN	LEU	LEU
7	ASN	ARG	ALA	GLY	THR	THR	PHE	ARG	LYS	LEU
8	PRO	GLU	ASP	VAL	ARG	SER	ASN	VAL	ASP	ALA
9	ALA	SER	ALA	ARG	GLU	LEU	MET	LEU	ALA	GLN
10	PRO	SER	MET	VAL	LYS	ARG	PRO	VAL	LEU	GLU
11	ARG	ASP	GLY	LYS	LEU	MET	VAL	GLY	PHE	LYS
12	PRO	ALA	GLN	TYR	GLU	ALA	TYR	PHE	LYS	LEU