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BMRB Entry 18261

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PDB ID:
Entry in NMR Restraints Grid
Validation report in NRG-CING
Chem Shift validation: AVS_anomalous, AVS_full, LACS, SPARTA
BMRB Entry DOI: doi:10.13018/BMR18261
MolProbity Validation Chart

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Title: NMR structure of a monomeric mutant (A72R) of major ampullate spidroin 1 N-terminal domain   PubMed: 22706024

Deposition date: 2012-02-14 Original release date: 2012-06-26

Authors: Jaudzems, Kristaps; Nordling, Kerstin; Landreh, Michael; Rising, Anna; Askarieh, Gelareh; Knight, Stefan; Johansson, Jan

Citation: Jaudzems, Kristaps; Askarieh, Glareh; Landreh, Michael; Nordling, Kerstin; Hedhammar, My; Jornvall, Hans; Rising, Anna; Knight, Stefan; Johansson, Jan. "pH-dependent dimerization of spider silk N-terminal domain requires relocation of a wedged tryptophan side chain."  J. Mol. Biol. 422, 477-487 (2012).

Assembly members:
A72R, polymer, 137 residues, 14269.917 Da.

Natural source:   Common Name: Spiders   Taxonomy ID: 332052   Superkingdom: Eukaryota   Kingdom: Metazoa   Genus/species: Euprosthenops australis

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

Entity Sequences (FASTA):
A72R: GSGNSHTTPWTNPGLAENFM NSFMQGLSSMPGFTASQLDD MSTIAQSMVQSIQSLAAQGR TSPNKLQALNMRFASSMAEI AASEEGGGSLSTKTSSIASA MSNAFLQTTGVVNQPFINEI TQLVSMFAQAGMNDVSA

Data sets:
Data typeCount
13C chemical shifts542
15N chemical shifts142
1H chemical shifts873

Additional metadata:

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

Entity Assembly IDEntity NameEntity ID
1A72R1

Entities:

Entity 1, A72R 137 residues - 14269.917 Da.

1   GLYSERGLYASNSERHISTHRTHRPROTRP
2   THRASNPROGLYLEUALAGLUASNPHEMET
3   ASNSERPHEMETGLNGLYLEUSERSERMET
4   PROGLYPHETHRALASERGLNLEUASPASP
5   METSERTHRILEALAGLNSERMETVALGLN
6   SERILEGLNSERLEUALAALAGLNGLYARG
7   THRSERPROASNLYSLEUGLNALALEUASN
8   METARGPHEALASERSERMETALAGLUILE
9   ALAALASERGLUGLUGLYGLYGLYSERLEU
10   SERTHRLYSTHRSERSERILEALASERALA
11   METSERASNALAPHELEUGLNTHRTHRGLY
12   VALVALASNGLNPROPHEILEASNGLUILE
13   THRGLNLEUVALSERMETPHEALAGLNALA
14   GLYMETASNASPVALSERALA

Samples:

sample_1: A72R, [U-99% 13C; U-99% 15N], 1.4 ± 0.2 mM; sodium phosphate 20 ± 2 mM; sodium chloride 20 ± 2 mM; sodium azide 0.03 ± 0.005 %; D2O, [U-100% 2H], 5 ± 0.5 %; H2O 95 ± 0.5 %

sample_conditions_1: ionic strength: 0.064 M; pH: 7.0; pressure: 1 atm; temperature: 298 K

Experiments:

NameSampleSample stateSample conditions
2D 1H-15N HSQCsample_1isotropicsample_conditions_1
3D CBCA(CO)NHsample_1isotropicsample_conditions_1
3D HNCAsample_1isotropicsample_conditions_1
3D HNCOsample_1isotropicsample_conditions_1
3D HN(CA)COsample_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:

CNS v1.2, Brunger, Adams, Clore, Gros, Nilges and Read - refinement

CYANA v2.1, Guntert, Mumenthaler and Wuthrich - structure solution

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

VNMRJ v2.1b, Varian - collection

UNIO v2.0.2, T. Herrmann, F. Fiorito, J. Volk - data analysis, peak picking, structure solution

CARA v1.9.0, R. Keller - chemical shift assignment

NMR spectrometers:

  • Varian INOVA 600 MHz

Related Database Links:

BMRB 18262 18480
PDB
EMBL CAJ90517

Download simulated HSQC data in one of the following formats:
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