BMRB Entry 16561

Name: Solution NMR structure of a Bacterial Ig-like (Big_3) domain from Bacillus cereus. Northeast Structural Genomics Consortium target BcR147A.
Published: 2010-09-17

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PDB ID: 2kpn
Entry in NMR Restraints Grid
Validation report in NRG-CING
Chem Shift validation: AVS_anomalous, AVS_full, LACS
BMRB Entry DOI: doi:10.13018/BMR16561
MolProbity Validation Chart

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

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Title:

Solution NMR structure of a Bacterial Ig-like (Big_3) domain from Bacillus cereus. Northeast Structural Genomics Consortium target BcR147A.

Deposition date:

2009-10-16

Original release date:

2010-09-17

Authors:

Aramini, James; Wang, Dongyan; Ciccosanti, Colleen; Janjua, Haleema; Rost, Burkhard; Acton, Thomas; Xiao, Rong; Swapna, Gurla; Everett, John; Montelione, Gaetano

Citation:

Citation: Aramini, James; Wang, Dongyan; Ciccosanti, Colleen; Janjua, Haleema; Rost, Burkhard; Acton, Thomas; Xiao, Rong; Swapna, Gurla; Everett, John; Montelione, Gaetano. "Solution NMR structure of a Bacterial Ig-like (Big_3) domain from Bacillus cereus. Northeast Structural Genomics Consortium target BcR147A." .

Assembly members:

Assembly members:
BcR147A, polymer, 103 residues, 11244.687 Da.
CA, non-polymer, 40.078 Da.

Natural source:

Natural source: Common Name: Bacillus cereus Taxonomy ID: 1396 Superkingdom: Eubacteria Kingdom: not available Genus/species: Bacillus cereus

Experimental source:

Experimental source: Production method: recombinant technology Host organism: Escherichia coli Vector: BcR147A-658-751-21.1

Entity Sequences (FASTA):

Entity Sequences (FASTA):
BcR147A: MGNGETSDLEPKLTVPVGAT IHVGDSFVPMAEVLAIDKED GDLTSKIKVDGEVDTTKAGT YVLTYTVTDSKGHEVTAKQT VTVKVREEVKNDKPILEHHH HHH

Data sets:

assigned_chemical_shifts
- assigned_chem_shift_list_1
spectral_peak_list

Data type	Count
13C chemical shifts	422
15N chemical shifts	94
1H chemical shifts	671

Time Domain Data

Additional metadata:

Assembly
Samples and Experiments
Software
Spectrometers
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Assembly:

Entity Assembly ID	Entity Name	Entity ID
1	BcR147A	1
2	CALCIUM ION	2

Entities:

Entity 1, BcR147A 103 residues - 11244.687 Da.

contains additional N-terminal Met and C-terminal LEHHHHHH affinity tag due to cloning.

1

MET

GLY

ASN

GLY

GLU

THR

SER

ASP

LEU

GLU

2

PRO

LYS

LEU

THR

VAL

PRO

VAL

GLY

ALA

THR

3

ILE

HIS

VAL

GLY

ASP

SER

PHE

VAL

PRO

MET

4

ALA

GLU

VAL

LEU

ALA

ILE

ASP

LYS

GLU

ASP

5

GLY

ASP

LEU

THR

SER

LYS

ILE

LYS

VAL

ASP

6

GLY

GLU

VAL

ASP

THR

LYS

ALA

GLY

THR

7

TYR

VAL

LEU

THR

TYR

THR

VAL

THR

ASP

SER

8

LYS

GLY

HIS

GLU

VAL

THR

ALA

LYS

GLN

THR

9

VAL

THR

VAL

LYS

VAL

ARG

GLU

VAL

LYS

10

ASN

ASP

LYS

PRO

ILE

LEU

GLU

HIS

11

HIS

Entity 2, CALCIUM ION - Ca - 40.078 Da.

1

CA

Samples:

sample_2: BcR147A, [U-5% 13C; U-100% 15N], 0.78 mM; MES 20 mM; sodium chloride 200 mM; calcium chloride 5 mM; DTT 10 mM; sodium azide 0.02%; DSS 50 uM; H2O 90%; D2O 10%

sample_1: BcR147A, [U-100% 13C; U-100% 15N], 0.94 mM; MES 20 mM; sodium chloride 200 mM; calcium chloride 5 mM; DTT 10 mM; sodium azide 0.02%; DSS 50 uM; H2O 90%; D2O 10%

sample_conditions_1: ionic strength: 0.2 M; pH: 6.5; pressure: 1 atm; temperature: 298 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 aliphatic	sample_1	isotropic	sample_conditions_1
3D 1H-13C NOESY aromatic	sample_1	isotropic	sample_conditions_1
2D 1H-13C HSQC high resolution (L/V methyl stereoassignment)	sample_2	isotropic	sample_conditions_1
2D 1H-15N hetNOE	sample_2	isotropic	sample_conditions_1
3D HNCO	sample_1	isotropic	sample_conditions_1
3D HN(CA)CO	sample_1	isotropic	sample_conditions_1
3D HNCA	sample_1	isotropic	sample_conditions_1
3D CBCA(CO)NH	sample_1	isotropic	sample_conditions_1
3D HNCACB	sample_1	isotropic	sample_conditions_1
3D HBHA(CO)NH	sample_1	isotropic	sample_conditions_1
3D HCCH-TOCSY	sample_1	isotropic	sample_conditions_1
3D HCCH-COSY	sample_1	isotropic	sample_conditions_1
3D CCH-TOCSY	sample_1	isotropic	sample_conditions_1
1D 1H-15N T1 and T2	sample_1	isotropic	sample_conditions_1

Software:

TOPSPIN v2.1, Bruker Biospin - collection, data analysis

NMRPipe v2.3, Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax - processing

SPARKY v3.112, Goddard - data analysis, peak picking

PINE v1.0, Bahrami, Markley, Assadi, and Eghbalnia - chemical shift assignment

CYANA v3.0, Guntert, Mumenthaler and Wuthrich - structure solution

CNS v1.2, Brunger, Adams, Clore, Gros, Nilges and Read - refinement

AutoStruct v2.2.1, Huang, Tejero, Powers and Montelione - RPF analysis

PSVS v1.3, Bhattacharya and Montelione - structure quality analysis

MolProbity v3.15, Richardson - structure quality analysis

PDBStat v5.1, Tejero and Montelione - PDB coordinate analysis

TALOS vplus, Cornilescu, Delaglio and Bax - dihedral angle constraints

NMR spectrometers:

Bruker Avance 800 MHz
Bruker Avance 600 MHz

SWS	Q81D73_BACCR
PDB	2KPN