BMRB Entry 15904

Chem Shift validation: AVS_full
BMRB Entry DOI: doi:10.13018/BMR15904

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Title:
1J coupling constants related to the Ca carbons in oxidised Flavodoxin from Desulfovibrio vulgaris (Hildenborough)
Deposition date:
2008-08-04
Original release date:
2008-11-19
Authors:
Schmidt, Jurgen; Lohr, Frank
Citation:

Citation: Schmidt, Jurgen; Howard, Mark; Maestre-Martinez, Mitcheell; Perez, Carlos; Lohr, Frank. "Variation in protein C(alpha)-related one-bond J couplings"  Magn. Reson. Chem. 47, 16-30 (2009).
PubMed: 18853398

Assembly members:

Assembly members:
Flavodoxin, polymer, 147 residues, 15693.0 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

Entity Sequences (FASTA):

Entity Sequences (FASTA):
Flavodoxin: PKALIVYGSTTGNTEYTAET IARELADAGYEVDSRDAASV EAGGLFEGFDLVLLGCSTWG DDSIELQDDFIPLFDSLEET GAQGRKVACFGCGDSSYEYF CGAVDAIEEKLKNLGAEIVQ DGLRIDGDPRAARDDIVGWA HDVRGAI

Data sets:
Data typeCount
coupling constants535

Additional metadata:

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

Assembly:

Entity Assembly IDEntity NameEntity ID
1protein1
2ligand2

Entities:

Entity 1, protein 147 residues - 15693.0 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, [U-2H], 5%; H2O 95%

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

Experiments:

NameSampleSample stateSample conditions
3D Ca-coupled [15N,1H]-TROSY-HNCOdoubly_labeledisotropicsample_conditions_1
3D Cb-coupled [15N,1H]-TROSY-HN(CO)CAdoubly_labeledisotropicsample_conditions_1
2D IPAP-type HN(CO-a/b-NCa-J)-TROSYdoubly_labeledisotropicsample_conditions_1
3D quantitative J-correlated [15N,1H]-TROSY-HNCdoubly_labeledisotropicsample_conditions_1
3D Ca-coupled HA(CACO)NHdoubly_labeledisotropicsample_conditions_1
3D Ha-coupled ct-[15N,1H]-TROSY-HNCAdoubly_labeledisotropicsample_conditions_1
3D Ha-coupled ct-[15N,1H]-TROSY-iHNCAdoubly_labeledisotropicsample_conditions_1
3D Ha-coupled ct-[15N,1H]-TROSY-HN(CO)CAdoubly_labeledisotropicsample_conditions_1
3D 1Ha-13Ca multiple-quantum HCAN quantitative J correlationdoubly_labeledisotropicsample_conditions_1

Software:

xwinnmr, Bruker Biospin - collection, processing

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

NMR spectrometers:

  • Bruker DRX 500 MHz
  • Bruker Avance 500 MHz
  • Bruker DMX 600 MHz
  • Bruker Avance 700 MHz
  • Bruker DRX 600 MHz
  • Bruker Avance 800 MHz

Related Database Links:

BMRB 15724 15725 16579
PDB
GB AAA23367 AAS97152 ABM27599 ADP87615
PRF 1501261A 1804236A
REF WP_010939949 WP_011791702 YP_011892
SP P00323
AlphaFold P00323