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 15846

Title: NMR solution Structure of Membrane associated protein from Bacillus cereus: Northeast Structural Genomics Consortium Target: BcR97A

Authors: Swapna, G. V. T.; Wang, Dongyan; Owens, Leah; Xiao, Rong; Liu, Jinfeng; Baran, Michael; Everett, John; Acton, Thomas; Rost, Burkhard; Montelione, Gaetano

Citation: Swapna, G. V. T.; Wang, Dongyan; Owens, Leah; Xiao, Rong; Liu, Jinfeng; Baran, Michael; Everett, John; Acton, Thomas; Rost, Burkhard; Montelione, Gaetano. "NMR solution Structure of Membrane associated protein from Bacillus cereus: Northeast Structural Genomics Consortium Target: BcR97A"  Not known ., .-..

Assembly members:
BcR97A, polymer, 105 residues, 12458.204 Da.

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

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

Entity Sequences (FASTA):
BcR97A: MDLNRMGKDEYYVQITVDGK EVHSKADNGQKYKDYEYKLT GFDKDGKEKELEFTAQKNLR KEAFLRVYHSDKKGVSAWEE VKKDELPAKVKEKLGVKLEH HHHHH

Data sets:
Data typeCount
13C chemical shifts461
15N chemical shifts108
1H chemical shifts726

Additional metadata:

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

Assembly:

Entity Assembly IDEntity NameEntity ID
1entity1

Entities:

Entity 1, entity 105 residues - 12458.204 Da.

The sequence used to solve the structure is a construct (21-117aa) of the full length BcR97. The construct has been designed eliminating the first 20 residues based on the disorder-prediction algorithms. The residues 21-117 have been numbered as 1-97 in the current entry. The 8 residues at the C-terminal, LEHHHHHH correspond to the purification tag.

1   METASPLEUASNARGMETGLYLYSASPGLU
2   TYRTYRVALGLNILETHRVALASPGLYLYS
3   GLUVALHISSERLYSALAASPASNGLYGLN
4   LYSTYRLYSASPTYRGLUTYRLYSLEUTHR
5   GLYPHEASPLYSASPGLYLYSGLULYSGLU
6   LEUGLUPHETHRALAGLNLYSASNLEUARG
7   LYSGLUALAPHELEUARGVALTYRHISSER
8   ASPLYSLYSGLYVALSERALATRPGLUGLU
9   VALLYSLYSASPGLULEUPROALALYSVAL
10   LYSGLULYSLEUGLYVALLYSLEUGLUHIS
11   HISHISHISHISHIS

Samples:

sample_1: BcR97A protein, [U-100% 13C; U-100% 15N], 1.25 ± 0.2 mM; DTT 10 mM; DSS 50 uM; NaN3 0.02%; CaCl2 5 mM; NaCl 100 uM; MES 20 mM; D2O, [U-2H], 10%; H2O 90%

sample_2: BcR97A protein, [U-10% 13C; U-100% 15N], 0.77 ± 0.2 mM; DTT 10 mM; DSS 50 uM; NaN3 0.02%; CaCl2 5 mM; NaCl 100 uM; MES 20 mM; D2O, [U-2H], 10%; H2O 90%

sample_conditions_1: ionic strength: 105 mM; pH: 6.5; pressure: 1 atm; temperature: 293 K

Experiments:

NameSampleSample stateSample conditions
2D 1H-15N HSQCsample_1isotropicsample_conditions_1
2D 1H-13C HSQCsample_1isotropicsample_conditions_1
3D HNCOsample_1isotropicsample_conditions_1
3D CBCA(CO)NHsample_1isotropicsample_conditions_1
3D HNCACBsample_1isotropicsample_conditions_1
3D HBHA(CO)NHsample_1isotropicsample_conditions_1
3D C(CO)NHsample_1isotropicsample_conditions_1
3D HCCH-TOCSYsample_1isotropicsample_conditions_1
3D HCCH-COSYsample_1isotropicsample_conditions_1
3D 13C-edited_NOESY (arom)sample_1isotropicsample_conditions_1
3D 1H-15N NOESYsample_1isotropicsample_conditions_1
3D 13C-edited_NOESY (alpih)sample_1isotropicsample_conditions_1
2D 1H-15N HSQCsample_2isotropicsample_conditions_1
2D 1H-13C HSQCsample_2isotropicsample_conditions_1
2D 1H-15N HSQC (NH2 only)sample_2isotropicsample_conditions_1

Software:

AutoAssign v2.2.1, Zimmerman, Moseley, Kulikowski and Montelione - chemical shift assignment

AutoStruct v2.2.1, Huang, Tejero, Powers and Montelione - chemical shift assignment, structure solution

CYANA v2.1, Guntert, Mumenthaler and Wuthrich - geometry optimization, structure solution

CNS v2.0.6, Brunger, Adams, Clore, Gros, Nilges and Read - geometry optimization, refinement

NMR spectrometers:

  • Varian INOVA 600 MHz
  • Bruker Avance 600 MHz

Related Database Links:

PDB
DBJ BAR81466
EMBL CEX43735 CEY25430 CGF85445 CJA11551 CJA65307
GB AAP11805 ADH09356 AEA18648 AFV20811 AGG03783
REF NP_834604 WP_000833148 WP_000833150 WP_000833151 WP_000833152