BMRB Entry 18387

Name: Solution structure of a thiol:disulfide interchange protein from Bacteroides sp.
Published: 2012-05-21

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PDB ID: 2lrn
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/BMR18387
MolProbity Validation Chart

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Bioinformatics (2015) 31 (8): 1322-1324 doi:10.1093/bioinformatics/btu829

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Title:

Solution structure of a thiol:disulfide interchange protein from Bacteroides sp.

Deposition date:

2012-04-10

Original release date:

2012-05-21

Authors:

Harris, R.; Bandaranayake, A.; Banu, R.; Bonanno, J.; Calarese, D.; Celikgil, A.; Chamala, S.; Chan, M.; Chaparro, R.; Evans, B.; Garforth, S.; Gizzi, A.; Hillerich, B.; Kar, A.; Lafleur, J.; Lim, S.; Love, J.; Matikainen, B.; Patel, H.; Seidel, R.; Smith, B.; Stead, M.; Girvin, M.; Almo, S.

Citation:

Citation: Harris, R.; Bandaranayake, A.; Banu, R.; Bonanno, J.; Calarese, D.; Celikgil, A.; Chamala, S.; Chan, M.; Chaparro, R.; Evans, B.; Garforth, S.; Gizzi, A.; Hillerich, B.; Kar, A.; Lafleur, J.; Lim, S.; Love, J.; Matikainen, B.; Patel, H.; Seidel, R.; Smith, B.; Stead, M.; Girvin, M.; Almo, S.. "Solution structure of a thiol:disulfide interchange protein from Bacteroides sp." To be published ., .-..

Assembly members:

Assembly members:
thiol:disulfide_interchange_protein, polymer, 152 residues, 17364.814 Da.

Natural source:

Natural source: Common Name: Bacteroides sp. Taxonomy ID: 29523 Superkingdom: Bacteria Kingdom: not available Genus/species: Bacteroides sp.

Experimental source:

Experimental source: Production method: recombinant technology Host organism: Escherichia coli Vector: modified pET26

Entity Sequences (FASTA):

Entity Sequences (FASTA):
thiol:disulfide_interchange_protein: MSLATGSVAPAITGIDLKGN SVSLNDFKGKYVLVDFWFAG CSWCRKETPYLLKTYNAFKD KGFTIYGVSTDRREEDWKKA IEEDKSYWNQVLLQKDDVKD VLESYCIVGFPHIILVDPEG KIVAKELRGDDLYNTVEKFV NGAKEGHHHHHH

Data sets:

assigned_chemical_shifts
- assigned_chem_shift_list_1

Data type	Count
13C chemical shifts	676
15N chemical shifts	149
1H chemical shifts	1036

Additional metadata:

Assembly
Samples and Experiments
Software
Spectrometers
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Assembly:

Entity Assembly ID	Entity Name	Entity ID
1	thiol:disulfide interchange protein	1

Entities:

Entity 1, thiol:disulfide interchange protein 152 residues - 17364.814 Da.

1

MET

SER

LEU

ALA

THR

GLY

SER

VAL

ALA

PRO

2

ALA

ILE

THR

GLY

ILE

ASP

LEU

LYS

GLY

ASN

3

SER

VAL

SER

LEU

ASN

ASP

PHE

LYS

GLY

LYS

4

TYR

VAL

LEU

VAL

ASP

PHE

TRP

PHE

ALA

GLY

5

CYS

SER

TRP

CYS

ARG

LYS

GLU

THR

PRO

TYR

6

LEU

LYS

THR

TYR

ASN

ALA

PHE

LYS

ASP

7

LYS

GLY

PHE

THR

ILE

TYR

GLY

VAL

SER

THR

8

ASP

ARG

GLU

ASP

TRP

LYS

ALA

9

ILE

GLU

ASP

LYS

SER

TYR

TRP

ASN

GLN

10

VAL

LEU

GLN

LYS

ASP

VAL

LYS

ASP

11

VAL

LEU

GLU

SER

TYR

CYS

ILE

VAL

GLY

PHE

12

PRO

HIS

ILE

LEU

VAL

ASP

PRO

GLU

GLY

13

LYS

ILE

VAL

ALA

LYS

GLU

LEU

ARG

GLY

ASP

14

ASP

LEU

TYR

ASN

THR

VAL

GLU

LYS

PHE

VAL

15

ASN

GLY

ALA

LYS

GLU

GLY

HIS

16

HIS

Samples:

sample_1: thiol:disulfide interchange protein, [U-13C; U-15N], 1 mM; sodium phosphate 20 mM; sodium chloride 50 mM; DTT 1 mM; EDTA 1 mM

sample_2: thiol:disulfide interchange protein, [U-13C; U-15N], 1 mM; sodium phosphate 20 mM; sodium chloride 50 mM; DTT 1 mM; EDTA 1 mM

sample_conditions_1: ionic strength: 70 mM; pH: 7.0; pressure: 1 atm; temperature: 303 K

Experiments:

Name	Sample	Sample state	Sample conditions
15N HSQC	sample_1	isotropic	sample_conditions_1
15N NOESY-HSQC	sample_1	isotropic	sample_conditions_1
13C CT-HSQC	sample_2	isotropic	sample_conditions_1
aromatic 13C HSQC	sample_2	isotropic	sample_conditions_1
13C NOESY-HSQC	sample_2	isotropic	sample_conditions_1
13C aromatic NOESY-HSQC	sample_2	isotropic	sample_conditions_1
HNCO	sample_1	isotropic	sample_conditions_1
HNCACO	sample_1	isotropic	sample_conditions_1
HNCA	sample_1	isotropic	sample_conditions_1
HNCOCA	sample_1	isotropic	sample_conditions_1
HNCACB	sample_1	isotropic	sample_conditions_1
CBCACONH	sample_1	isotropic	sample_conditions_1

Software:

CNS v1.21, Brunger A. T. et.al. - refinement, structure solution

CCPN v2.1.5, CCPN - chemical shift assignment, peak picking

ARIA v2.3, Linge, O'Donoghue and Nilges - data analysis

NMRPipe v5.4, Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax - processing

MDDNMR v2.0, (MDDNMR) Orekhov, Jaravine, Kazimierczuk - collection, processing

MDDGUI v1.0, (MDDGUI) Lemak, Gutmanas, Chitayat, Karra, Fares, Sunnerhagen, Arrowsmith - collection, processing

VNMRJ v2.2D, Varian - collection

TOPSPIN v2.1, Bruker Biospin - collection

NMR spectrometers:

Varian Inova 600 MHz
Bruker Avance 900 MHz

PDB	2LRN 4GRF
EMBL	CDF17112 CUO45804 CUP23578 CUQ28905
GB	ABR39883 AII62327 AII68254 ALA74015 ALK84387
REF	WP_005839115 WP_005848742 WP_007844725 WP_007845545 WP_008668408