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Biological Magnetic Resonance Data Bank


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BMRB Entry 30154

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PDB ID:
Entry in NMR Restraints Grid
Validation report in NRG-CING
Chem Shift validation: AVS_full, LACS
BMRB Entry DOI: doi:10.13018/BMR30154
MolProbity Validation Chart

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Title: Solution structure of Aquifex aeolicus Aq1974   PubMed: 27750371

Deposition date: 2016-08-11 Original release date: 2016-09-23

Authors: Sachleben, J.; Gawlak, G.; Hoey, R.; Liu, G.; Joachimiak, A.; Montelione, G.; Koide, S.; Northeast Structural Genomics Consortium (NESG), NESG; Midwest Center for Structural Genomics (MCSG), MCSG

Citation: Sachleben, Joseph; Adhikari, Aashish; Gawlak, Grzegorz; Hoey, Robert; Liu, Gaohua; Joachimiak, Andrzej; Montelione, Gaetano; Sosnick, Tobin; Koide, Shohei. "Aromatic Claw: A new fold with high aromatic content that evades structural prediciton"  Protein Sci. 26, 208-217 (2017).

Assembly members:
entity_1, polymer, 86 residues, 10415.744 Da.

Natural source:   Common Name: Aquifex aeolicus   Taxonomy ID: 224324   Superkingdom: Bacteria   Kingdom: not available   Genus/species: Aquifex aeolicus

Experimental source:   Production method: recombinant technology   Host organism: Escherichia coli BL21(DE3)

Entity Sequences (FASTA):
entity_1: GSEEKEEKKVRELTPQELEL FKRAMGITPHNYWQWASRTN NFKLLTDGEWVWVEGYEEHI GKQLPLNQARAWSWEFIKNR LKELNL

Data sets:
Data typeCount
13C chemical shifts385
15N chemical shifts77
1H chemical shifts587

Additional metadata:

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

Entity Assembly IDEntity NameEntity ID
1entity_11

Entities:

Entity 1, entity_1 86 residues - 10415.744 Da.

1   GLYSERGLUGLULYSGLUGLULYSLYSVAL
2   ARGGLULEUTHRPROGLNGLULEUGLULEU
3   PHELYSARGALAMETGLYILETHRPROHIS
4   ASNTYRTRPGLNTRPALASERARGTHRASN
5   ASNPHELYSLEULEUTHRASPGLYGLUTRP
6   VALTRPVALGLUGLYTYRGLUGLUHISILE
7   GLYLYSGLNLEUPROLEUASNGLNALAARG
8   ALATRPSERTRPGLUPHEILELYSASNARG
9   LEULYSGLULEUASNLEU

Samples:

sample_1: Aq_1974, [U-100% 13C; U-100% 15N], 332 uM; sodium chloride 150 mM; sodium phosphate 20 mM

sample_conditions_1: ionic strength: 180 mM; pH: 7.4; pressure: 1 atm; temperature: 308 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 CBCA(CO)NHsample_1isotropicsample_conditions_1
3D HNCACBsample_1isotropicsample_conditions_1
3D HN(CA)COsample_1isotropicsample_conditions_1
3D C(CO)NHsample_1isotropicsample_conditions_1
3D HBHA(CO)NHsample_1isotropicsample_conditions_1
3D H(CCO)NHsample_1isotropicsample_conditions_1
3D HCCH-TOCSYsample_1isotropicsample_conditions_1
3D 1H-15N TOCSYsample_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
2D (HB)CB(CGCD)HDsample_1isotropicsample_conditions_1
2D (HB)CB(CGCDCE)HEsample_1isotropicsample_conditions_1

Software:

CARA v1.8.4, Keller and Wuthrich - chemical shift assignment

CS-Rosetta, Shen, Vernon, Baker and Bax - refinement

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

NMRPipe v2.1, Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax - processing

NMR spectrometers:

  • Bruker AvanceIII HD 600 MHz

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