BMRB Entry 25158

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PDB ID:
Entry in NMR Restraints Grid
Validation report in NRG-CING
Chem Shift validation: AVS_full, LACS, SPARTA
BMRB Entry DOI: doi:10.13018/BMR25158
MolProbity Validation Chart

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Title:
Solution structure of Doc48S
Deposition date:
2014-08-18
Original release date:
2014-10-13
Authors:
Chen, Chao; Feng, Yingang
Citation:

Citation: Chen, Chao; Cui, Zhenling; Xiao, Yan; Cui, Qiu; Smith, Steven; Lamed, Raphael; Bayer, Edward; Feng, Yingang. "Revisiting the NMR solution structure of the Cel48S type-I dockerin module from Clostridium thermocellum reveals a cohesin-primed conformation"  J. Struct. Biol. 188, 188-193 (2014).
PubMed: 25270376

Assembly members:

Assembly members:
entity_1, polymer, 69 residues, 7670.590 Da.

Natural source:

Natural source:   Common Name: firmicutes   Taxonomy ID: 1515   Superkingdom: Bacteria   Kingdom: not available   Genus/species: Clostridium thermocellum

Experimental source:

Experimental source:   Production method: recombinant technology   Host organism: Escherichia coli   Vector: pET28a-SMT3

Entity Sequences (FASTA):

Entity Sequences (FASTA):
entity_1: STKLYGDVNDDGKVNSTDAV ALKRYVLRSGISINTDNADL NEDGRVNSTDLGILKRYILK EIDTLPYKN

Data sets:
Data typeCount
13C chemical shifts299
15N chemical shifts78
1H chemical shifts482

Additional metadata:

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

Entity Assembly IDEntity NameEntity ID
1entity_11

Entities:

Entity 1, entity_1 69 residues - 7670.590 Da.

1   SERTHRLYSLEUTYRGLYASPVALASNASP
2   ASPGLYLYSVALASNSERTHRASPALAVAL
3   ALALEULYSARGTYRVALLEUARGSERGLY
4   ILESERILEASNTHRASPASNALAASPLEU
5   ASNGLUASPGLYARGVALASNSERTHRASP
6   LEUGLYILELEULYSARGTYRILELEULYS
7   GLUILEASPTHRLEUPROTYRLYSASN

Samples:

sample_1: entity_1, [U-13C; U-15N], 0.3 – 0.5 mM; Bis-Tris 50 mM; potassium chloride 100 mM; CaCl2 20 mM; DSS 0.02 % w/v; D2O 10%; H2O 90%

sample_conditions_1: ionic strength: 150 mM; pH: 6.6; pressure: 1 atm; temperature: 298 K

Experiments:

NameSampleSample stateSample conditions
2D 1H-15N HSQCsample_1isotropicsample_conditions_1
2D 1H-13C HSQCsample_1isotropicsample_conditions_1
3D HNCACBsample_1isotropicsample_conditions_1
3D CBCA(CO)NHsample_1isotropicsample_conditions_1
3D HNCOsample_1isotropicsample_conditions_1
3D HN(CA)COsample_1isotropicsample_conditions_1
3D HBHA(CO)NHsample_1isotropicsample_conditions_1
3D HBHANHsample_1isotropicsample_conditions_1
3D HCCH-TOCSYsample_1isotropicsample_conditions_1
3D CCH-TOCSYsample_1isotropicsample_conditions_1
3D 1H-15N NOESYsample_1isotropicsample_conditions_1
3D 1H-13C NOESY aliphaticsample_1isotropicsample_conditions_1
3D 1H-13C NOESY aromaticsample_1isotropicsample_conditions_1

Software:

TOPSPIN, Bruker Biospin - collection

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

NMRView, Johnson, One Moon Scientific - chemical shift assignment, data analysis, peak picking

CYANA, Guntert, Mumenthaler and Wuthrich - structure solution

SANE, Duggan, Legge, Dyson & Wright - refinement

CNS, Brunger, Adams, Clore, Gros, Nilges and Read - refinement

NMR spectrometers:

  • Bruker Avance 600 MHz

Download HSQC peak lists in one of the following formats:
CSV: Backbone or all simulated peaks
SPARKY: Backbone or all simulated peaks