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 34469

Title: Solution Structure of Docking Domain Complex of Pax NRPS: PaxC NDD - PaxB CDD

Deposition date: 2019-12-19 Original release date: 2020-08-06

Authors: Watzel, J.; Hacker, C.; Duchardt-Ferner, E.; Bode, H.; Woehnert, J.

Citation: Watzel, J.. "Solution Structure of Docking Domain Complex of Pax NRPS: PaxC NDD - PaxB CDD"  . ., .-..

Assembly members:
entity_1, polymer, 93 residues, 9841.622 Da.

Natural source:   Common Name: Xenorhabdus bovienii SS-2004   Taxonomy ID: 406818   Superkingdom: Bacteria   Kingdom: not available   Genus/species: Xenorhabdus bovienii

Experimental source:   Production method: recombinant technology   Host organism: Escherichia coli BL21(DE3)

Entity Sequences (FASTA):
entity_1: MNINEQTLDKLRQAVLQKKI KERIQNSLSTEKYGSGSGSG SGSGSGSGSGSGSGSGSGYQ IETFFAQDIESVQKELENLS EEELLAMLNGDQQ

Data typeCount
13C chemical shifts292
15N chemical shifts78
1H chemical shifts502

Additional metadata:

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

Assembly:

Entity Assembly IDEntity NameEntity ID
1entity_11

Entities:

Entity 1, entity_1 93 residues - 9841.622 Da.

1   METASNILEASNGLUGLNTHRLEUASPLYS
2   LEUARGGLNALAVALLEUGLNLYSLYSILE
3   LYSGLUARGILEGLNASNSERLEUSERTHR
4   GLULYSTYRGLYSERGLYSERGLYSERGLY
5   SERGLYSERGLYSERGLYSERGLYSERGLY
6   SERGLYSERGLYSERGLYSERGLYTYRGLN
7   ILEGLUTHRPHEPHEALAGLNASPILEGLU
8   SERVALGLNLYSGLULEUGLUASNLEUSER
9   GLUGLUGLULEULEUALAMETLEUASNGLY
10   ASPGLNGLN

Samples:

sample_1: PaxC NDD 12.5xGS Y-PaxB CDD, [U-99% 13C; U-99% 15N], 370 uM

sample_2: PaxC NDD 12.5xGS Y-PaxB CDD, [U-99% 13C; U-99% 15N], 1620 uM

sample_3: PaxC NDD 12.5xGS Y-PaxB CDD, [U-99% 15N], 730 uM

sample_conditions_1: ionic strength: 100 mM; pH: 6.5; pressure: 1 atm; temperature: 293 K

Experiments:

NameSampleSample stateSample conditions
2D 1H-15N HSQC, 3D b-tr-HNCACB, 3D b-tr-HNCO, 3D HC(C)H-TOCSYsample_1isotropicsample_conditions_1
2D 1H-15N HSQC, 3D (H)CCH-TOCSYsample_1isotropicsample_conditions_1
2D 1H-15N HSQC, 3D HBHA(CO)NH, 3D HN(CA)CO, 3D H(CCO)NHsample_2isotropicsample_conditions_1
2D 1H-15N HSQC, 3D 1H-15N NOESYsample_3isotropicsample_conditions_1
2D 1H-13C HSQC aliphatic, 3D 1H-13C NOESY aliphaticsample_2isotropicsample_conditions_1
2D 1H-13C HSQC aromatic, 3D 1H-13C NOESY aromaticsample_2isotropicsample_conditions_1

Software:

CYANA v3.97, Guentert, Peter - refinement

CARA v1.8.4.2, Keller, Rochus and Wuethrich, Kurt - chemical shift assignment

TopSpin v3.5, Bruker Biospin - collection

CcpNmr Analysis v2.4.2, CCPN - data analysis

UNIO v10, Herrmann, Thorsten, Guentert, Peter and Wuethrich, Kurt - peak picking

CYANA, Guentert, Peter, Mumenthaler, Christian and Wuethrich, Kurt - structure calculation

NMR spectrometers:

  • Bruker AVANCE 599 MHz
  • Bruker AVANCE 700 MHz
  • Bruker AVANCE 600 MHz
  • Bruker AVANCE 800 MHz

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