BMRB Entry 15702

Name: Solution NMR Structure of Bordatella pertussis protein BP2786, a Mth938-like domain: Northeast Structural Genomics Consortium target BeR31
Published: 2009-10-12

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PDB ID: 2k2e
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/BMR15702
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Nicholas Rego and David Koes
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Bioinformatics (2015) 31 (8): 1322-1324 doi:10.1093/bioinformatics/btu829

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Title:

Solution NMR Structure of Bordatella pertussis protein BP2786, a Mth938-like domain: Northeast Structural Genomics Consortium target BeR31

Deposition date:

2008-04-01

Original release date:

2009-10-12

Authors:

Cort, John; Ho, Chi; Nwosu, Chioma; Maglaqui, Melissa; Xiao, Rong; Liu, Jinfeng; Baran, Michael; Swapna, G.V.T.; Acton, Thomas; Rost, Burkhard; Montelione, Gaetano; Kennedy, Michael

Citation:

Citation: Cort, John; Kennedy, Michael. "Solution structure of Bordatella pertussis protein BP2786" .

Assembly members:

Assembly members:
BP2786, polymer, 158 residues, 15800 Da.

Natural source:

Natural source: Common Name: Bordetella pertussis Taxonomy ID: 520 Superkingdom: Bacteria Kingdom: not available Genus/species: Bordatella pertussis

Experimental source:

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

Entity Sequences (FASTA):

Entity Sequences (FASTA):
BP2786: MKLHTDPATALNTVTAYGDG YIEVNQVRFSHAIAFAPEGP VASWPVQRPADITASLLQQA AGLAEVVRDPLAFLDEPEAG AGARPANAPEVLLVGTGRRQ HLLGPEQVRPLLAMGVGVEA MDTQAAARTYNILMAEGRRV VVALLPDGDSLEHHHHHH

Data sets:

assigned_chemical_shifts
- CHEMSHIFTS

Data type	Count
13C chemical shifts	532
15N chemical shifts	132
1H chemical shifts	839

Additional metadata:

Assembly
Samples and Experiments
Software
Spectrometers
Hide all

Assembly:

Entity Assembly ID	Entity Name	Entity ID
1	BP2786	1

Entities:

Entity 1, BP2786 158 residues - 15800 Da.

contains C-terminal 6X His tag and linker: LEHHHHHH

1

MET

LYS

LEU

HIS

THR

ASP

PRO

ALA

THR

ALA

2

LEU

ASN

THR

VAL

THR

ALA

TYR

GLY

ASP

GLY

3

TYR

ILE

GLU

VAL

ASN

GLN

VAL

ARG

PHE

SER

4

HIS

ALA

ILE

ALA

PHE

ALA

PRO

GLU

GLY

PRO

5

VAL

ALA

SER

TRP

PRO

VAL

GLN

ARG

PRO

ALA

6

ASP

ILE

THR

ALA

SER

LEU

GLN

ALA

7

ALA

GLY

LEU

ALA

GLU

VAL

ARG

ASP

PRO

8

LEU

ALA

PHE

LEU

ASP

GLU

PRO

GLU

ALA

GLY

9

ALA

GLY

ALA

ARG

PRO

ALA

ASN

ALA

PRO

GLU

10

VAL

LEU

VAL

GLY

THR

GLY

ARG

GLN

11

HIS

LEU

GLY

PRO

GLU

GLN

VAL

ARG

PRO

12

LEU

ALA

MET

GLY

VAL

GLY

VAL

GLU

ALA

13

MET

ASP

THR

GLN

ALA

ARG

THR

TYR

14

ASN

ILE

LEU

MET

ALA

GLU

GLY

ARG

VAL

15

VAL

ALA

LEU

PRO

ASP

GLY

ASP

SER

16

LEU

GLU

HIS

Samples:

sample_1: BP2786 mM; sodium chloride 100 mM; MES 20 mM; DTT 10 mM; sodium azide 0.02%; calcium chloride 5 mM

sample_2: BP2786 mM; sodium chloride 100 mM; MES 20 mM; DTT 10 mM; sodium azide 0.02%; calcium chloride 5 mM

sample_conditions_1: ionic strength: 135 mM; pH: 6.5; pressure: 1 atm; temperature: 293 K

Experiments:

Name	Sample	Sample state	Sample conditions
3D 1H-13C NOESY	sample_1	isotropic	sample_conditions_1
3D 1H-15N NOESY	sample_1	isotropic	sample_conditions_1
4D 1H-13C-13C-1H HMQC-NOESY	sample_2	isotropic	sample_conditions_1
3D HCCH-TOCSY	sample_1	isotropic	sample_conditions_1
3D HCCH-COSY	sample_1	isotropic	sample_conditions_1
3D HNCACB	sample_1	isotropic	sample_conditions_1
3D CBCA(CO)NH	sample_1	isotropic	sample_conditions_1
3D HNCO	sample_1	isotropic	sample_conditions_1
2D 1H-15N HSQC	sample_1	isotropic	sample_conditions_1
2D 1H-13C HSQC	sample_1	isotropic	sample_conditions_1
3D 1H-13C NOESY	sample_2	isotropic	sample_conditions_1
2D 1H-13C HSQC	sample_2	isotropic	sample_conditions_1
2D 1H-15N HSQC	sample_2	isotropic	sample_conditions_1

Software:

FELIX v97, Accelrys Software Inc. - chemical shift assignment, data analysis, processing

SPARKY, Goddard - chemical shift assignment, data analysis

AutoStruct, Huang, Tejero, Powers and Montelione - refinement, structure solution

PSVS, Bhattacharya and Montelione - refinement, structure analysis

CNS, Brunger, Adams, Clore, Gros, Nilges and Read - refinement, structure solution

X-PLOR NIH, Schwieters, Kuszewski, Tjandra and Clore - refinement, structure solution

NMR spectrometers:

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

PDB	2K2E 3CPK
DBJ	BAO68551
EMBL	CAE32421 CAE37772 CAE43059 CCJ49135 CCJ53508
GB	AEE67991 AIW91535 AIW96550 AJB27175 ALH48586
REF	NP_881386 WP_003813077 WP_010926333 WP_033453456 WP_033462228