BMRB Entry 15999

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PDB ID: 2k9q
Entry in NMR Restraints Grid
Validation report in NRG-CING
Chem Shift validation: AVS_full, LACS, SPARTA
BMRB Entry DOI: doi:10.13018/BMR15999
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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 HTH_XRE family transcriptional regulator BT_p548217 from Bacteroides thetaiotaomicron. Northeast Structural Genomics Consortium Target BtR244.

Deposition date:

2008-10-23

Original release date:

2008-12-03

Authors:

Ramelot, Theresa; Cort, John; Zhao, Li; Jiang, Mei; Foote, Erica; Xiao, Rong; Nair, Rajesh; Baran, Michael; Swapna, G.V.T.; Acton, Thomas; Rost, Burkhard; Montelione, Gaetano; Kennedy, Michael

Citation:

Citation: Ramelot, Theresa; Cort, John; Zhao, Li; Jiang, Mei; Foote, Erica; Xiao, Rong; Nair, Rajesh; Baran, Michael; Swapna, G.V.T.; Acton, Thomas; Rost, Burkhard; Montelione, Gaetano; Kennedy, Michael. "Solution NMR structure of HTH_XRE family transcriptional regulator BT_p548217 from Bacteroides thetaiotaomicron. Northeast Structural Genomics Consortium Target BtR244." .

Assembly members:

Assembly members:
XRE, polymer, 77 residues, 8888 Da.

Natural source:

Natural source: Common Name: Bacteroides thetaiotaomicron Taxonomy ID: 818 Superkingdom: Bacteria Kingdom: not available Genus/species: Bacteroides thetaiotaomicron

Experimental source:

Experimental source: Production method: recombinant technology Host organism: Escherichia coli Vector: pET21-23C

Entity Sequences (FASTA):

Entity Sequences (FASTA):
XRE: MELSNELKVERIRLSLTAKS VAEEMGISRQQLCNIEQSET APVVVKYIAFLRSKGVDLNA LFDRIIVNKLEHHHHHH

Data sets:

assigned_chemical_shifts
- assigned_chem_shift_list_1

Data type	Count
13C chemical shifts	338
15N chemical shifts	83
1H chemical shifts	559

Time Domain Data

Additional metadata:

Assembly
Samples and Experiments
Software
Spectrometers
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Assembly:

Entity Assembly ID	Entity Name	Entity ID
1	entity_1, chain A	1
2	entity_1, chain B	1

Entities:

Entity 1, entity_1, chain A 77 residues - 8888 Da.

homodimer

1

MET

GLU

LEU

SER

ASN

GLU

LEU

LYS

VAL

GLU

2

ARG

ILE

ARG

LEU

SER

LEU

THR

ALA

LYS

SER

3

VAL

ALA

GLU

MET

GLY

ILE

SER

ARG

GLN

4

GLN

LEU

CYS

ASN

ILE

GLU

GLN

SER

GLU

THR

5

ALA

PRO

VAL

LYS

TYR

ILE

ALA

PHE

6

LEU

ARG

SER

LYS

GLY

VAL

ASP

LEU

ASN

ALA

7

LEU

PHE

ASP

ARG

ILE

VAL

ASN

LYS

LEU

8

GLU

HIS

Samples:

NC_sample: ammonium acetate 20 ± 1 mM; sodium chloride 100 ± 5 mM; calcium chloride 5 ± .25 mM; DTT 10 ± .5 mM; sodium azide 0.02 ± .001 %; protein, [U-100% 13C; U-100% 15N], 0.9 ± .05 mM; H2O 95%; D2O 5%

NC_sample_in_D2O: ammonium acetate 20 ± 1 mM; sodium chloride 100 ± 5 mM; calcium chloride 5 ± .25 mM; DTT 10 ± .5 mM; sodium azide 0.02 ± .001 %; protein, [U-100% 13C; U-100% 15N], .9 ± .05 mM; D2O 100%

NC50_sample: ammonium acetate 20 ± 1 mM; sodium chloride 100 ± 5 mM; calcium chloride 5 ± .25 mM; DTT 10 ± .5 mM; sodium azide 0.02 ± .001 %; protein, [U-100% 13C; U-100% 15N], .5 ± 0.03 mM; protein .5 ± 0.03 mM; H2O 95%; D2O 5%

NC5_sample: ammonium acetate 20 ± 1 mM; sodium chloride 100 ± 5 mM; calcium chloride 5 ± .25 mM; DTT 10 ± .5 mM; sodium azide 0.02 ± .001 %; protein, [U-5% 13C; U-100% 15N], 1 ± 0.05 mM; H2O 95%; D2O 5%

sample_conditions_1: ionic strength: 100 mM; pH: 5.5; pressure: 1 atm; temperature: 273 K

Experiments:

Name	Sample	Sample state	Sample conditions
2D 1H-15N HSQC	NC_sample	isotropic	sample_conditions_1
2D 1H-13C HSQC (aliph)	NC_sample	isotropic	sample_conditions_1
2D 1H-13C HSQC	NC5_sample	isotropic	sample_conditions_1
2D 1H-13C HSQC	NC50_sample	isotropic	sample_conditions_1
3D 1H-15N NOESY	NC_sample	isotropic	sample_conditions_1
3D 1H-13C NOESY	NC_sample	isotropic	sample_conditions_1
4D 1H-13C NOESY	NC_sample_in_D2O	isotropic	sample_conditions_1
3D HNCO	NC_sample	isotropic	sample_conditions_1
3D 1H-13C NOESY	NC_sample_in_D2O	isotropic	sample_conditions_1
3D HNCA	NC_sample	isotropic	sample_conditions_1
3D HN(CO)CA	NC_sample	isotropic	sample_conditions_1
3D CBCA(CO)NH	NC_sample	isotropic	sample_conditions_1
3D HNCACB	NC_sample	isotropic	sample_conditions_1
3D C(CO)NH	NC_sample	isotropic	sample_conditions_1
3D HBHA(CO)NH	NC_sample	isotropic	sample_conditions_1
3D HCCH-TOCSY	NC_sample	isotropic	sample_conditions_1
3D HCCH-COSY	NC_sample	isotropic	sample_conditions_1
2D 1H-15N HSQC	NC_sample_in_D2O	isotropic	sample_conditions_1
2D 1H-13C HSQC	NC_sample_in_D2O	isotropic	sample_conditions_1
3D 1H-13C ED-FILT_NOESY	NC50_sample	isotropic	sample_conditions_1
2D 1H-13C HSQC (arom)	NC_sample	isotropic	sample_conditions_1

SWS	Q8ABY1_BACTN
UNP	Q8ABY1
PDB	2K9Q
EMBL	CUP04950 CUP86193 CUQ25051
GB	AAO45315 EES65484 EEX44071 EFG18118 EFK63747
REF	NP_818970 WP_005842174
AlphaFold	Q8ABY1

BMRB Entry 15999

Additional metadata:

Assembly:

Entities:

Samples:

Experiments:

Software:

NMR spectrometers:

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