BMRB

Biological Magnetic Resonance Data Bank


A Repository for Data from NMR Spectroscopy on Proteins, Peptides, Nucleic Acids, and other Biomolecules
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BMRB Entry 17900

Title: Solution NMR Structure of BfR322 from Bacteroides fragilis, Northeast Structural Genomics Consortium Target BfR322

Deposition date: 2011-08-29 Original release date: 2011-09-19

Authors: Mills, Jeffrey; Lee, Hsiau; Lee, Dan; Ciccosanti, Colleen; Janjua, Haleema; Nair, R.; Rost, B.; Acton, T.; Xiao, R.; Everett, J.; Prestegard, J.; Montelione, G.; Szyperski, Thomas

Citation: Mills, Jeffrey; Lee, Hsiau; Lee, Dan; Ciccosanti, Colleen; Janjua, Haleema; Nair, R.; Rost, B.; Acton, T.; Xiao, R.; Everett, J.; Prestegard, J.; Montelione, G.; Szyperski, Thomas. "Northeast Structural Genomics Consortium Target BfR322"  To be published ., .-..

Assembly members:
BfR322, polymer, 136 residues, 16122.099 Da.

Natural source:   Common Name: Bacteroides fragilis   Taxonomy ID: 817   Superkingdom: Bacteria   Kingdom: not available   Genus/species: Bacteroides fragilis

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

Entity Sequences (FASTA):
BfR322: MKKEKIHLEYLLNATSKNIL WSAISTPTGLEDWFADKVVS DDKTVTFCWGKTEQRQAGIV AIRAYSFIRFHWLDDENERD YFEIKMSYNELTGDYVLEIT DFSEADEADDLKELWDSQVS KLRRTCGFLEHHHHHH

Data sets:
Data typeCount
13C chemical shifts526
15N chemical shifts130
1H chemical shifts836

Additional metadata:

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

Assembly:

Entity Assembly IDEntity NameEntity ID
1BfR3221

Entities:

Entity 1, BfR322 136 residues - 16122.099 Da.

1   METLYSLYSGLULYSILEHISLEUGLUTYR
2   LEULEUASNALATHRSERLYSASNILELEU
3   TRPSERALAILESERTHRPROTHRGLYLEU
4   GLUASPTRPPHEALAASPLYSVALVALSER
5   ASPASPLYSTHRVALTHRPHECYSTRPGLY
6   LYSTHRGLUGLNARGGLNALAGLYILEVAL
7   ALAILEARGALATYRSERPHEILEARGPHE
8   HISTRPLEUASPASPGLUASNGLUARGASP
9   TYRPHEGLUILELYSMETSERTYRASNGLU
10   LEUTHRGLYASPTYRVALLEUGLUILETHR
11   ASPPHESERGLUALAASPGLUALAASPASP
12   LEULYSGLULEUTRPASPSERGLNVALSER
13   LYSLEUARGARGTHRCYSGLYPHELEUGLU
14   HISHISHISHISHISHIS

Samples:

NC: BfR322, [U-100% 13C; U-100% 15N], 0.65 mM; sodium chloride 100 mM; DTT 5 mM; sodium azide 0.02%; TRIS 10 mM; H2O 95%; D2O 5%

NC5: BfR322, [U-5% 13C; U-100% 15N], 0.86 mM; sodium chloride 100 mM; DTT 5 mM; sodium azide 0.02%; TRIS 10 mM; H2O 95%; D2O 5%

NC5aniso: BfR322, [U-10% 13C; U-100% 15N], 0.86 mM; sodium chloride 100 mM; DTT 5 mM; sodium azide 0.02%; TRIS 10 mM; phage 12.5 mg/ml; H2O 95%; D2O 5%

sample_conditions_1: pH: 7.5; pressure: 1 atm; temperature: 298 K

Experiments:

NameSampleSample stateSample conditions
2D 1H-15N HSQCNCisotropicsample_conditions_1
2D 1H-13C HSQCNCisotropicsample_conditions_1
3D HNCONCisotropicsample_conditions_1
3D CBCA(CO)NHNCisotropicsample_conditions_1
3D HNCACBNCisotropicsample_conditions_1
3D HBHA(CO)NHNCisotropicsample_conditions_1
3D simutaneous 13C-aromatic,13C-aliphatic,15N edited 1H-1H NOESYNCisotropicsample_conditions_1
HCCH-TOCSYNCisotropicsample_conditions_1
HCCH-COSYNCisotropicsample_conditions_1
2D 1H-15N HSQCNC5anisoanisotropicsample_conditions_1
2D 1H-13C HSQCNC5isotropicsample_conditions_1

Software:

CNS, Brunger, Adams, Clore, Gros, Nilges and Read - refinemen,structure solution,geometry optimization

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

AutoStruct v2.1, Huang, Tejero, Powers and Montelione - data analysis,refinement

AutoAssign v2.1, Zimmerman, Moseley, Kulikowski and Montelione - chemical shift assignment, data analysis

PROSA, Guntert - processing

CARA, Keller et al. - chemical shift assignment, data analysis, peak picking

VNMRJ, Varian - collection

PINE, Bahrami, Markley, Assadi, and Eghbalnia - chemical shift assignment

TALOS+, Shen, Cornilescu, Delaglio and Bax - geometry optimization

NMR spectrometers:

  • Varian INOVA 750 MHz
  • Varian INOVA 600 MHz

Related Database Links:

PDB
DBJ BAD47341
EMBL CAH06297 CBW21179 CDD39276 CUA17179
GB AKA54061 EES88119 EEZ26067 EGN01295 EIK38783
REF WP_005784512 WP_008658377 WP_032593332 YP_097875

Download simulated HSQC data in one of the following formats:
CSV: Backbone or all simulated shifts
SPARKY: Backbone or all simulated shifts