BMRB Entry 36055

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PDB ID:
Entry in NMR Restraints Grid
Validation report in NRG-CING
Chem Shift validation: AVS_full
BMRB Entry DOI: doi:10.13018/BMR36055
MolProbity Validation Chart

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Title:
Solution structure of the Family 1 carbohydrate-binding module Q2A mutant with mannosylated Ser3
Deposition date:
2017-02-04
Original release date:
2017-05-30
Authors:
Feng, Y.; Tan, Z.
Citation:

Citation: Chaffey, P.; Guan, X.; Chen, C.; Ruan, Y.; Wang, X.; Tran, A.; Koelsch, T.; Cui, Q.; Feng, Y.; Tan, Z.. "Structural Insight into the Stabilizing Effect of O-Glycosylation"  Biochemistry 56, 2897-2906 (2017).
PubMed: 28494147

Assembly members:

Assembly members:
Exoglucanase 1, polymer, 36 residues, 3689.074 Da.
ALPHA-D-MANNOSE, non-polymer, 180.156 Da.

Natural source:

Natural source:   Common Name: Hypocrea jecorina   Taxonomy ID: 51453   Superkingdom: Eukaryoya   Kingdom: Fungi   Genus/species: Trichoderma jecorina

Experimental source:

Experimental source:   Production method: chemical synthesis

Entity Sequences (FASTA):

Entity Sequences (FASTA):
Exoglucanase 1: TASHYGQCGGIGYSGPTVCA SGTTCQVLNPYYSQCL

Data sets:
Data typeCount
13C chemical shifts114
15N chemical shifts37
1H chemical shifts223

Additional metadata:

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

Entity Assembly IDEntity NameEntity ID
1entity_11
2entity_22

Entities:

Entity 1, entity_1 36 residues - 3689.074 Da.

1   THRALASERHISTYRGLYGLNCYSGLYGLY
2   ILEGLYTYRSERGLYPROTHRVALCYSALA
3   SERGLYTHRTHRCYSGLNVALLEUASNPRO
4   TYRTYRSERGLNCYSLEU

Entity 2, entity_2 - C6 H12 O6 - 180.156 Da.

1   MAN

Samples:

sample_1: CBM-Q2A 5 mg/mL; DSS 0.1 mg/mL; sodium acetate, [U-2H], 50 mM; H2O 90%; D2O, [U-2H], 10%

sample_2: CBM-Q2A 5 mg/mL; DSS 0.1 mg/mL; sodium acetate, [U-2H], 50 mM; D2O, [U-2H], 100%

sample_conditions_1: ionic strength: 50 mM; pH: 5; pressure: 1 atm; temperature: 298 K

Experiments:

NameSampleSample stateSample conditions
2D 1H-1H TOCSYsample_1isotropicsample_conditions_1
2D DQF-COSYsample_1isotropicsample_conditions_1
2D 1H-1H NOESYsample_1isotropicsample_conditions_1
2D 1H-13C HSQCsample_1isotropicsample_conditions_1
2D 1H-13C HSQC-TOCSYsample_1isotropicsample_conditions_1
2D 1H-15N HSQCsample_1isotropicsample_conditions_1
2D 1H-1H TOCSYsample_2isotropicsample_conditions_1
2D DQF-COSYsample_2isotropicsample_conditions_1
2D 1H-1H NOESYsample_2isotropicsample_conditions_1
2D 1H-13C HSQCsample_2isotropicsample_conditions_1
2D 1H-13C HSQC-TOCSYsample_2isotropicsample_conditions_1
2D 1H-13C H2BCsample_2isotropicsample_conditions_1

Software:

CNS, Brunger, Adams, Clore, Gros, Nilges and Read - structure calculation

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

NMRView, Johnson, One Moon Scientific - chemical shift assignment

SANE, Duggan, Legge, Dyson & Wright - structure calculation

TOPSPIN, Bruker Biospin - collection

NMR spectrometers:

  • Bruker AvanceIII 600 MHz

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