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 25693

Title: Solution structure of a disulfide stabilized XCL1 dimer   PubMed: 26302421

Deposition date: 2015-07-07 Original release date: 2015-10-05

Authors: Tyler, Robert; Tuinstra, Robbyn; Peterson, Francis; Volkman, Brian

Citation: Fox, Jamie; Tyler, Robert; Guzzo, Christina; Tuinstra, Robbyn; Peterson, Francis; Lusso, Paolo; Volkman, Brian. "Engineering Metamorphic Chemokine Lymphotactin/XCL1 into the GAG-Binding, HIV-Inhibitory Dimer Conformation"  ACS Chem. Biol. 10, 2580-2588 (2015).

Assembly members:
XCL1, polymer, 93 residues, 10271.7 Da.

Natural source:   Common Name: human   Taxonomy ID: 9606   Superkingdom: Eukaryota   Kingdom: Metazoa   Genus/species: Homo sapiens

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

Entity Sequences (FASTA):
XCL1: VGSEVSDKRTCVSLTTQRLP VSRIKTYTITEGSLRCVIFI TKRGLKVCCDPQATWVRDVV RSMDRKSNTRNNMIQTKPTG TQQSTNTAVTLTG

Data sets:
Data typeCount
13C chemical shifts257
15N chemical shifts62
1H chemical shifts397

Additional metadata:

  • Assembly
  • Samples and Experiments
  • Software
  • Spectrometers
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Assembly:

Entity Assembly IDEntity NameEntity ID
1entity_11
2entity_21

Entities:

Entity 1, entity_1 93 residues - 10271.7 Da.

1   VALGLYSERGLUVALSERASPLYSARGTHR
2   CYSVALSERLEUTHRTHRGLNARGLEUPRO
3   VALSERARGILELYSTHRTYRTHRILETHR
4   GLUGLYSERLEUARGCYSVALILEPHEILE
5   THRLYSARGGLYLEULYSVALCYSCYSASP
6   PROGLNALATHRTRPVALARGASPVALVAL
7   ARGSERMETASPARGLYSSERASNTHRARG
8   ASNASNMETILEGLNTHRLYSPROTHRGLY
9   THRGLNGLNSERTHRASNTHRALAVALTHR
10   LEUTHRGLY

Samples:

sample_1: XCL1, [U-99% 13C; U-99% 15N], 1 mM; potassium phosphate 20 mM; sodium azide, [U-100% 15N], 0.02%; H2O 90%; D2O 10%

sample_conditions_1: ionic strength: 0.02 M; pH: 6.0; pressure: 1 atm; temperature: 313 K

Experiments:

NameSampleSample stateSample conditions
3D 1H-15N NOESYsample_1isotropicsample_conditions_1
3D 1H-13C NOESY aliphaticsample_1isotropicsample_conditions_1
3D 1H-13C NOESY aromaticsample_1isotropicsample_conditions_1
3D F1-13C/F3-13C edited NOESYsample_1isotropicsample_conditions_1

Software:

TOPSPIN, Bruker Biospin - collection

NMRPipe, Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax - processing

XEASY, Bartels et al. - data analysis

GARANT, Bartels, Guntert, Billeter and Wuthrich - chemical shift assignment

TALOS, Cornilescu, Delaglio and Bax - geometry optimization

CYANA, Guntert, Mumenthaler and Wuthrich - refinement, structure solution

X-PLOR_NIH, Schwieters, Kuszewski, Tjandra and Clore - geometry optimization

NMR spectrometers:

  • Bruker DRX 600 MHz

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