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:

Citation: Heikkinen, Harri; Backlund, Sofia; Iwai, Hideo. "NMR Structure Determinations of Small Proteins Using only One Fractionally 20% 13C- and Uniformly 100% 15N-Labeled Sample"  Molecules 26, 747-747 (2021).
PubMed: 33535444

Assembly members:

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

Natural source:

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

Experimental source:

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

Entity Sequences (FASTA):

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