BMRB

Biological Magnetic Resonance Data Bank


A Repository for Data from NMR Spectroscopy on Proteins, Peptides, Nucleic Acids, and other Biomolecules
Member of WWPDB

BMRB Entry 16561

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

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

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."  Not known ., .-..

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

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

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

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

Data typeCount
13C chemical shifts422
15N chemical shifts94
1H chemical shifts671

Additional metadata:

  • Assembly
  • Samples and Experiments
  • Software
  • Spectrometers
  • Hide all

Assembly:

Entity Assembly IDEntity NameEntity ID
1BcR147A1
2CALCIUM ION2

Entities:

Entity 1, BcR147A 103 residues - 11244.687 Da.

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

1   METGLYASNGLYGLUTHRSERASPLEUGLU
2   PROLYSLEUTHRVALPROVALGLYALATHR
3   ILEHISVALGLYASPSERPHEVALPROMET
4   ALAGLUVALLEUALAILEASPLYSGLUASP
5   GLYASPLEUTHRSERLYSILELYSVALASP
6   GLYGLUVALASPTHRTHRLYSALAGLYTHR
7   TYRVALLEUTHRTYRTHRVALTHRASPSER
8   LYSGLYHISGLUVALTHRALALYSGLNTHR
9   VALTHRVALLYSVALARGGLUGLUVALLYS
10   ASNASPLYSPROILELEUGLUHISHISHIS
11   HISHISHIS

Entity 2, CALCIUM ION - Ca - 40.078 Da.

1   CA

Samples:

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_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_conditions_1: ionic strength: 0.2 M; pH: 6.5; pressure: 1 atm; temperature: 298 K

Experiments:

NameSampleSample stateSample conditions
2D 1H-15N HSQCsample_1isotropicsample_conditions_1
2D 1H-13C HSQCsample_1isotropicsample_conditions_1
3D 1H-15N NOESYsample_1isotropicsample_conditions_1
3D 1H-13C NOESY aliphaticsample_1isotropicsample_conditions_1
3D 1H-13C NOESY aromaticsample_1isotropicsample_conditions_1
2D 1H-13C HSQC high resolution (L/V methyl stereoassignment)sample_2isotropicsample_conditions_1
2D 1H-15N hetNOEsample_2isotropicsample_conditions_1
3D HNCOsample_1isotropicsample_conditions_1
3D HN(CA)COsample_1isotropicsample_conditions_1
3D HNCAsample_1isotropicsample_conditions_1
3D CBCA(CO)NHsample_1isotropicsample_conditions_1
3D HNCACBsample_1isotropicsample_conditions_1
3D HBHA(CO)NHsample_1isotropicsample_conditions_1
3D HCCH-TOCSYsample_1isotropicsample_conditions_1
3D HCCH-COSYsample_1isotropicsample_conditions_1
3D CCH-TOCSYsample_1isotropicsample_conditions_1
1D 1H-15N T1 and T2sample_1isotropicsample_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

Related Database Links:

SWS Q81D73_BACCR
PDB