BMRB Entry 15725

Title:
3J coupling constants related to the chi1-torsions in oxidised Flavodoxin from Desulfovibrio vulgaris (Hildenborough)
Deposition date:
2008-04-13
Original release date:
2008-04-22
Authors:
Schmidt, Jurgen; Lohr, Frank
Citation:

Citation: Perez, Carlos; Lohr, Frank; Ruterjans, Heinz; Schmidt, Jurgen. "Self-consistent Karplus parametrization of 3J couplings depending on the polypeptide side-chain torsion chi1"  J. Am. Chem. Soc. 123, 7081-7093 (2001).
PubMed: 11459487

Assembly members:

Assembly members:
Flavodoxin, polymer, 147 residues, 16300 Da.
FMN, non-polymer, 456.344 Da.

Natural source:

Natural source:   Common Name: Desulfovibrio vulgaris   Taxonomy ID: 881   Superkingdom: Bacteria   Kingdom: not available   Genus/species: Desulfovibrio vulgaris

Experimental source:

Experimental source:   Production method: recombinant technology   Host organism: Escherichia coli   Vector: pDKFL300

Data sets:
Data typeCount
coupling constants749

Additional metadata:

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

Assembly:

Entity Assembly IDEntity NameEntity ID
1protein1
2ligand2

Entities:

Entity 1, protein 147 residues - 16300 Da.

1   PROLYSALALEUILEVALTYRGLYSERTHR
2   THRGLYASNTHRGLUTYRTHRALAGLUTHR
3   ILEALAARGGLULEUALAASPALAGLYTYR
4   GLUVALASPSERARGASPALAALASERVAL
5   GLUALAGLYGLYLEUPHEGLUGLYPHEASP
6   LEUVALLEULEUGLYCYSSERTHRTRPGLY
7   ASPASPSERILEGLULEUGLNASPASPPHE
8   ILEPROLEUPHEASPSERLEUGLUGLUTHR
9   GLYALAGLNGLYARGLYSVALALACYSPHE
10   GLYCYSGLYASPSERSERTYRGLUTYRPHE
11   CYSGLYALAVALASPALAILEGLUGLULYS
12   LEULYSASNLEUGLYALAGLUILEVALGLN
13   ASPGLYLEUARGILEASPGLYASPPROARG
14   ALAALAARGASPASPILEVALGLYTRPALA
15   HISASPVALARGGLYALAILE

Entity 2, ligand - C17 H21 N4 O9 P - 456.344 Da.

1   FMN

Samples:

doubly_labeled: Flavodoxin, [U-98% 13C; U-98% 15N], 2.1 mM; potassium phosphate 10 mM; D2O 5%; H2O 95%

singly_labeled: Flavodoxin, [U-98% 15N], 4.5 mM; potassium phosphate 10 mM; D2O 5%; H2O 95%

sample_conditions_1: pH: 7.0; pressure: 1 atm; temperature: 300 K

Experiments:

NameSampleSample stateSample conditions
3D HA[HN,HB](CACO)NHdoubly_labeledisotropicsample_conditions_1
3D HACAHBdoubly_labeledisotropicsample_conditions_1
3D HNHBsingly_labeledisotropicsample_conditions_1
3D HN(CO)HB modifieddoubly_labeledisotropicsample_conditions_1
3D ct-HMQC-COSYdoubly_labeledisotropicsample_conditions_1
3D HCGHAdoubly_labeledisotropicsample_conditions_1
3D ct-HTQC-COSYdoubly_labeledisotropicsample_conditions_1
3D [15N,1H]-TROSY-HNCGdoubly_labeledisotropicsample_conditions_1
3D [15N,1H]-TROSY-HN(CO)CGdoubly_labeledisotropicsample_conditions_1
3D HNCO modifieddoubly_labeledisotropicsample_conditions_1
3D HN(CO)COdoubly_labeledisotropicsample_conditions_1

Software:

UXNMR, Bruker Biospin - collection, processing

jeval, JM Schmidt - coupling constant extraction, data analysis, multiplet simulation

NMR spectrometers:

  • Bruker DMX 600 MHz
  • Bruker DRX 800 MHz