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 17915

Title: PFBD: High-throughput Strategy of Backbone fold Determination for small well-folded proteins in less than a day   PubMed: 22508472

Deposition date: 2011-09-04 Original release date: 2011-10-07

Authors: Kumar, Dinesh; Hosur, Ramakrishna V

Citation: Kumar, Dinesh; Borkar, Aditi; Hosur, Ramakrishna. "Facile backbone (1H, 15N, 13Ca, and 13C') assignment of 13C/15N-labeled proteins using orthogonal projection planes of HNN and HN(C)N experiments and its automation."  Magn. Reson. Chem. 50, 357-363 (2012).

Assembly members:
SH3, polymer, 62 residues, 7229.313 Da.
LL5, non-polymer, 334.436 Da.

Natural source:   Common Name: chicken   Taxonomy ID: 9031   Superkingdom: Eukaryota   Kingdom: Metazoa   Genus/species: Gallus Gallus

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

Entity Sequences (FASTA):
SH3: MDETGKELVLALYDYQEKSP REVTMKKGDILTLLNSTNKD WWKVEVNDRQGFVPAAYVKK LD

Data sets:
Data typeCount
13C chemical shifts114
15N chemical shifts59
1H chemical shifts59

Additional metadata:

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

Assembly:

Entity Assembly IDEntity NameEntity ID
1SH31
2LL5_12
3LL5_22
4LL5_32
5LL5_42
6LL5_52

Entities:

Entity 1, SH3 62 residues - 7229.313 Da.

1   METASPGLUTHRGLYLYSGLULEUVALLEU
2   ALALEUTYRASPTYRGLNGLULYSSERPRO
3   ARGGLUVALTHRMETLYSLYSGLYASPILE
4   LEUTHRLEULEUASNSERTHRASNLYSASP
5   TRPTRPLYSVALGLUVALASNASPARGGLN
6   GLYPHEVALPROALAALATYRVALLYSLYS
7   LEUASP

Entity 2, LL5_1 - C16 H22 N4 O2 S - 334.436 Da.

1   LL5

Samples:

sample_1: SH3, [U-99% 13C; U-99% 15N], 1.2 mM; sodium phosphate 50 ± 0.05 mM; NaCl 150 ± 0.05 mM; H2O 90 ± 0.05 %; D2O" 10 ± 0.05 %

sample_conditions_1: ionic strength: 50 mM; pH: 6.5; pressure: 1 atm; temperature: 298 K

Experiments:

NameSampleSample stateSample conditions
2D hNcnHsample_1isotropicsample_conditions_1
2D hncNH-Gsample_1isotropicsample_conditions_1
2D hncNH-Asample_1isotropicsample_conditions_1
2D hncNH-STsample_1isotropicsample_conditions_1
2D cbcacoNHsample_1isotropicsample_conditions_1
2D HnCOsample_1isotropicsample_conditions_1
2D hnCOcanHsample_1isotropicsample_conditions_1
2D-HncoCAsample_1isotropicsample_conditions_1
2D hncoCAnHsample_1isotropicsample_conditions_1
2D-(HN)NH-G, A, STsample_1isotropicsample_conditions_1

Software:

CYANA v3.0 Beta, Guntert, Mumenthaler and Wuthrich - structure solution

NMR spectrometers:

  • Bruker Avance 800 MHz

Related Database Links:

BMRB 15013 15144
PDB
DBJ BAD52438 BAD93097 BAG57892 BAG62120 BAG72795
EMBL CAA29435 CAA32663 CAA62350 CAB53710 CAF90367
GB AAA51702 AAA51790 AAA52468 AAB41498 AAB60364
REF NP_001036003 NP_001090674 NP_001091958 NP_001107628 NP_001123910
SP P07751 P16086 P16546 Q13813
TPG DAA24188

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