BMRB Entry 36054

Name: Solution structure of the Family 1 carbohydrate-binding module with glucosylated Ser3
Published: 2017-05-30

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PDB ID: 5x38
Entry in NMR Restraints Grid
Validation report in NRG-CING
Chem Shift validation: AVS_full
BMRB Entry DOI: doi:10.13018/BMR36054
MolProbity Validation Chart

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Bioinformatics (2015) 31 (8): 1322-1324 doi:10.1093/bioinformatics/btu829

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Title: Solution structure of the Family 1 carbohydrate-binding module with glucosylated Ser3 PubMed: 28494147

Deposition date: 2017-02-04 Original release date: 2017-05-30

Authors: Feng, Y.; Tan, Z.

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).

Assembly members:
Exoglucanase 1, polymer, 36 residues, 3746.126 Da.
BETA-D-GLUCOSE, non-polymer, 180.156 Da.

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

Experimental source: Production method: chemical synthesis

Entity Sequences (FASTA):
Exoglucanase 1: TQSHYGQCGGIGYSGPTVCA SGTTCQVLNPYYSQCL

Data sets:

assigned_chemical_shifts
- assigned_chemical_shifts_1

Data type	Count
13C chemical shifts	115
15N chemical shifts	38
1H chemical shifts	226

Additional metadata:

Assembly
Samples and Experiments
Software
Spectrometers
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Assembly:

Entity Assembly ID	Entity Name	Entity ID
1	entity_1	1
2	entity_2	2

Entities:

Entity 1, entity_1 36 residues - 3746.126 Da.

1

THR

GLN

SER

HIS

TYR

GLY

GLN

CYS

GLY

2

ILE

GLY

TYR

SER

GLY

PRO

THR

VAL

CYS

ALA

3

SER

GLY

THR

CYS

GLN

VAL

LEU

ASN

PRO

4

TYR

SER

GLN

CYS

LEU

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

1

BGC

Samples:

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

sample_2: CBM 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:

Name	Sample	Sample state	Sample conditions
2D 1H-1H TOCSY	sample_1	isotropic	sample_conditions_1
2D DQF-COSY	sample_1	isotropic	sample_conditions_1
2D 1H-1H NOESY	sample_1	isotropic	sample_conditions_1
2D 1H-13C HSQC	sample_1	isotropic	sample_conditions_1
2D 1H-13C HSQC-TOCSY	sample_1	isotropic	sample_conditions_1
2D 1H-15N HSQC	sample_1	isotropic	sample_conditions_1
2D 1H-1H TOCSY	sample_2	isotropic	sample_conditions_1
2D DQF-COSY	sample_2	isotropic	sample_conditions_1
2D 1H-1H NOESY	sample_2	isotropic	sample_conditions_1
2D 1H-13C HSQC	sample_2	isotropic	sample_conditions_1
2D 1H-13C HSQC-TOCSY	sample_2	isotropic	sample_conditions_1
2D 1H-13C H2BC	sample_2	isotropic	sample_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 simulated HSQC data in one of the following formats:
CSV: Backbone or all simulated shifts
SPARKY: Backbone or all simulated shifts