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BMRB Entry 19235

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PDB ID:
Entry in NMR Restraints Grid
Validation report in NRG-CING
Chem Shift validation: AVS_full, LACS, SPARTA
BMRB Entry DOI: doi:10.13018/BMR19235
MolProbity Validation Chart

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Title: Solution structure of the Aha1 dimer from Colwellia psychrerythraea

Deposition date: 2013-05-09 Original release date: 2013-09-03

Authors: Rossi, Paolo; Sgourakis, Nikolaos; Shi, Lei; Liu, Gaohua; Barbieri, Christopher; Lee, Hsiau-Wei; Grant, Thomas; Luft, Joseph; Xiao, Rong; Acton, Thomas; Montelione, Gaetano; Snell, Edward; Baker, David; Lange, Oliver

Citation: Rossi, Paolo; Sgourakis, Nikolaos; Shi, Lei; Liu, Gaohua; Barbieri, Christopher; Lee, Hsiau-Wei; Grant, Thomas; Luft, Joseph; Xiao, Rong; Acton, Thomas; Montelione, Gaetano; Snell, Edward; Baker, David; Lange, Oliver. "Discriminating the Symmetric Dimer Interface of the 33kDa Aha1 Domain by combining NMR and SAXS data in a hybrid method"  Not known ., .-..

Assembly members:
entity, polymer, 154 residues, 15135.344 Da.

Natural source:   Common Name: Colwellia psychrerythraea   Taxonomy ID: 28229   Superkingdom: Bacteria   Kingdom: not available   Genus/species: Colwellia psychrerythraea

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

Entity Sequences (FASTA):
entity: MVNINHRIGIKASPEKIYQA LTTDDGLKKWWTNDISGAGV VGSTIKFRFNGGGPDFKVTK LIPNKTVCWQHAGNMPESWM GTEISFQLETVENQTFVRFT HSNWHETTDFMAHCNTKWAV FLLSLKDALEIGKGTPFPND IQIDHSLEHHHHHH

Data sets:
Data typeCount
13C chemical shifts603
15N chemical shifts136
1H chemical shifts930

Additional metadata:

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

Assembly:

Entity Assembly IDEntity NameEntity ID
1Aha1 chain 11
2Aha1 chain 21

Entities:

Entity 1, Aha1 chain 1 154 residues - 15135.344 Da.

1   METVALASNILEASNHISARGILEGLYILE
2   LYSALASERPROGLULYSILETYRGLNALA
3   LEUTHRTHRASPASPGLYLEULYSLYSTRP
4   TRPTHRASNASPILESERGLYALAGLYVAL
5   VALGLYSERTHRILELYSPHEARGPHEASN
6   GLYGLYGLYPROASPPHELYSVALTHRLYS
7   LEUILEPROASNLYSTHRVALCYSTRPGLN
8   HISALAGLYASNMETPROGLUSERTRPMET
9   GLYTHRGLUILESERPHEGLNLEUGLUTHR
10   VALGLUASNGLNTHRPHEVALARGPHETHR
11   HISSERASNTRPHISGLUTHRTHRASPPHE
12   METALAHISCYSASNTHRLYSTRPALAVAL
13   PHELEULEUSERLEULYSASPALALEUGLU
14   ILEGLYLYSGLYTHRPROPHEPROASNASP
15   ILEGLNILEASPHISSERLEUGLUHISHIS
16   HISHISHISHIS

Samples:

sample_1: entity, [U-100% 13C; U-100% 15N], 1.3 mM; TRIS-HCl 10 mM; NaCl 100 mM; DTT 5 mM; DSS 50 uM

sample_2: entity, [U-2H,13C,15N]; Ile 1-[13CH3]; Leu,Val-[13CH3], 0.7 mM; TRIS-HCl 10 mM; NaCl 100 mM; DTT 5 mM; DSS 50 uM

sample_3: entity, [U-5%-13C,100%-15N], 1.1 mM; TRIS-HCl 10 mM; NaCl 100 mM; DTT 5 mM; DSS 50 uM

sample_4: entity, [U-5%-13C,100%-15N], 1.1 mM; Pf1 phage 12.5 mg/mL; TRIS-HCl 10 mM; NaCl 100 mM; DTT 5 mM; DSS 50 uM

sample_5: entity, [U-5%-13C,100%-15N], 1.1 mM; PEG(C5E12) 4.0%; TRIS-HCl 10 mM; NaCl 100 mM; DTT 5 mM; DSS 50 uM

sample_conditions_1: ionic strength: 100 mM; pH: 7.5; pressure: 1 atm; temperature: 273 K

Experiments:

NameSampleSample stateSample conditions
2D 1H-15N HSQCsample_1isotropicsample_conditions_1
2D 1H-15N HSQCsample_2isotropicsample_conditions_1
2D 1H-15N HSQCsample_3isotropicsample_conditions_1
2D 1H-15N HSQCsample_4anisotropicsample_conditions_1
2D 1H-1H TOCSYsample_2isotropicsample_conditions_1
2D 1H-1H NOESYsample_1isotropicsample_conditions_1
2D 1H-13C HSQC aromaticsample_1isotropicsample_conditions_1
2D 1H-13C HSQC aliphaticsample_1isotropicsample_conditions_1
2D 1H-13C HSQC aliphaticsample_3isotropicsample_conditions_1
3D HNCOsample_2isotropicsample_conditions_1

Software:

TOPSPIN v2.1, Bruker - collection, processing

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

SPARKY, Goddard - chemical shift assignment

CYANA, Guntert, Mumenthaler and Wuthrich - data analysis

CS-Rosetta, Shen, Vernon, Baker and Bax - structure solution

PSVS, Bhattacharya and Montelione - structure validation

NMR spectrometers:

  • Bruker Avance 800 MHz
  • Varian INOVA 600 MHz

Related Database Links:

PDB
GB AAZ25891
REF WP_011042520

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