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 34229

Title: Solution NMR structure of CBM64 from S.thermophila using 20% 13C, 100% 15N

Deposition date: 2018-01-09 Original release date: 2019-01-28

Authors: Heikkinen, Harri; Iwai, Hideo

Citation: Heikkinen, Harri; Iwai, Hideo. "NMR structure determination of carbohydrate binding module 64 from Spirochaeta thermophila using a 13C-labeled sample"  . ., .-..

Assembly members:
Glycosyl hydrolase family 5 cellulase CBM64, polymer, 86 residues, 10025.756 Da.

Natural source:   Common Name: Spirochaeta thermophila   Taxonomy ID: 154   Superkingdom: Bacteria   Kingdom: not available   Genus/species: Spirochaeta thermophila

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

Entity Sequences (FASTA):
Glycosyl hydrolase family 5 cellulase CBM64: SGEYTEIALPFSYDGAGEYY WKTDQFSTDPNDWSRYVNSW NLDLLEINGTDYTNVWVAQH QIPAASDGYWYIHYKSGVSW GHVEIK

Data sets:
Data typeCount
13C chemical shifts368
15N chemical shifts93
1H chemical shifts569

Additional metadata:

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

Assembly:

Entity Assembly IDEntity NameEntity ID
1entity_11

Entities:

Entity 1, entity_1 86 residues - 10025.756 Da.

1   SERGLYGLUTYRTHRGLUILEALALEUPRO
2   PHESERTYRASPGLYALAGLYGLUTYRTYR
3   TRPLYSTHRASPGLNPHESERTHRASPPRO
4   ASNASPTRPSERARGTYRVALASNSERTRP
5   ASNLEUASPLEULEUGLUILEASNGLYTHR
6   ASPTYRTHRASNVALTRPVALALAGLNHIS
7   GLNILEPROALAALASERASPGLYTYRTRP
8   TYRILEHISTYRLYSSERGLYVALSERTRP
9   GLYHISVALGLUILELYS

Samples:

sample_1: CBM64_20C13, 20% 13C, 100% 15N, 9.85 ± 0.1 mg/mL

sample_conditions_1: ionic strength: 20 mM; pH: 6.0; pressure: 1 bar; temperature: 303 K

Experiments:

NameSampleSample stateSample conditions
2D 1H-15N HSQCsample_1isotropicsample_conditions_1
2D 1H-13C HSQCsample_1isotropicsample_conditions_1
3D HNCOsample_1isotropicsample_conditions_1
3D HNCAsample_1isotropicsample_conditions_1
3D HNCACBsample_1isotropicsample_conditions_1
3D CBCA(CO)NHsample_1isotropicsample_conditions_1
3D 1H-15N NOESYsample_1isotropicsample_conditions_1
3D 1H-13C NOESYsample_1isotropicsample_conditions_1
3D 1H-15N TOCSYsample_1isotropicsample_conditions_1
3D HCCH-COSYsample_1isotropicsample_conditions_1

Software:

TOPSPIN v3.2, Bruker Biospin - collection

CcpNMR v2.4.2, CCPN - chemical shift assignment, peak picking

AMBER v14, Case, Darden, Cheatham III, Simmerling, Wang, Duke, Luo, ... and Kollman - refinement

CYANA v3.97, Guntert, Mumenthaler and Wuthrich - structure calculation

PSVS v1.5, Bhattacharya and Montelione - data analysis

NMR spectrometers:

  • Bruker Avance III 850 MHz

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