BMRB Entry 34707

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PDB ID:
Entry in NMR Restraints Grid
Validation report in NRG-CING
Chem Shift validation: AVS_full
BMRB Entry DOI: doi:10.13018/BMR34707
MolProbity Validation Chart

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NMR-STAR v3 text file.
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Title:
Solution structure of the designed Armadillo repeat protein N(A4)M4C(AII) refined by pseudocontact shifts
Deposition date:
2022-02-02
Original release date:
2022-06-14
Authors:
Cucuzza, S.; Zerbe, O.
Citation:

Citation: Michel, E.; Cucuzza, S.; Mittl, P.; Zerbe, O.; Plueckthun, A.. "Improved Repeat Protein Stability by Combined Consensus and Computational Protein Design"  Biochemistry 62, 318-329 (2022).
PubMed: 35657362

Assembly members:

Assembly members:
entity_1, polymer, 571 residues, 61907.219 Da.

Natural source:

Natural source:   Common Name: not available   Taxonomy ID: 32630   Superkingdom: not available   Kingdom: not available   Genus/species: synthetic construct

Experimental source:

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

Entity Sequences (FASTA):

Entity Sequences (FASTA):
entity_1: MRGSHHHHHHSSGIEGRSSG YKLILNGKTLKGETTTEAVD AATAEKVFKQYANDNGVDGE WTYDDATKTFTVTEGGGGSM VSKGEELFTGVVPILVELDG DVNGHKFSVSGEGEGDATYG KLTLKFICTTGKLPVPWPTL VTTLTYGVQCFSRYPDHMKQ HDFFKSAMPEGYVQERTIFF KDDGNYKTRAEVKFEGDTLV NRIELKGIDFKEDGNILGHK LEYNYNSHNVYIMADKQKNG IKVNFKIRHNIEDGSVQLAD HYQQNTPIGDGPVLLPDNHY LSTQSALSKDPNEKRDHMVL LEFVTAAGITLGMDELYKGG GGSLEVLFQGPDLPKLVKLL KSSNEEILLKALRALAEIAS GGNEQIQAVIDAGALPALVQ LLSSPNEQILQEALWALSNI ASGGNEQIQAVIDAGALPAL VQLLSSPNEQILQEALWALS NIASGGNEQIQAVIDAGALP ALVQLLSSPNEQILQEALWA LSNIASGGNEQIQAVIDAGA LPALVQLLSSPNEQILQEAL WALSNIASGGNEQKQAVKEA GALEKLEQLQSHENEKIQKE AQEALEKLQSH

Data sets:
Data typeCount
15N chemical shifts218
1H chemical shifts217

Additional metadata:

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

Entity Assembly IDEntity NameEntity ID
1unit_11

Entities:

Entity 1, unit_1 571 residues - 61907.219 Da.

1   METARGGLYSERHISHISHISHISHISHIS
2   SERSERGLYILEGLUGLYARGSERSERGLY
3   TYRLYSLEUILELEUASNGLYLYSTHRLEU
4   LYSGLYGLUTHRTHRTHRGLUALAVALASP
5   ALAALATHRALAGLULYSVALPHELYSGLN
6   TYRALAASNASPASNGLYVALASPGLYGLU
7   TRPTHRTYRASPASPALATHRLYSTHRPHE
8   THRVALTHRGLUGLYGLYGLYGLYSERMET
9   VALSERLYSGLYGLUGLULEUPHETHRGLY
10   VALVALPROILELEUVALGLULEUASPGLY
11   ASPVALASNGLYHISLYSPHESERVALSER
12   GLYGLUGLYGLUGLYASPALATHRTYRGLY
13   LYSLEUTHRLEULYSPHEILECYSTHRTHR
14   GLYLYSLEUPROVALPROTRPPROTHRLEU
15   VALTHRTHRLEUTHRTYRGLYVALGLNCYS
16   PHESERARGTYRPROASPHISMETLYSGLN
17   HISASPPHEPHELYSSERALAMETPROGLU
18   GLYTYRVALGLNGLUARGTHRILEPHEPHE
19   LYSASPASPGLYASNTYRLYSTHRARGALA
20   GLUVALLYSPHEGLUGLYASPTHRLEUVAL
21   ASNARGILEGLULEULYSGLYILEASPPHE
22   LYSGLUASPGLYASNILELEUGLYHISLYS
23   LEUGLUTYRASNTYRASNSERHISASNVAL
24   TYRILEMETALAASPLYSGLNLYSASNGLY
25   ILELYSVALASNPHELYSILEARGHISASN
26   ILEGLUASPGLYSERVALGLNLEUALAASP
27   HISTYRGLNGLNASNTHRPROILEGLYASP
28   GLYPROVALLEULEUPROASPASNHISTYR
29   LEUSERTHRGLNSERALALEUSERLYSASP
30   PROASNGLULYSARGASPHISMETVALLEU
31   LEUGLUPHEVALTHRALAALAGLYILETHR
32   LEUGLYMETASPGLULEUTYRLYSGLYGLY
33   GLYGLYSERLEUGLUVALLEUPHEGLNGLY
34   PROASPLEUPROLYSLEUVALLYSLEULEU
35   LYSSERSERASNGLUGLUILELEULEULYS
36   ALALEUARGALALEUALAGLUILEALASER
37   GLYGLYASNGLUGLNILEGLNALAVALILE
38   ASPALAGLYALALEUPROALALEUVALGLN
39   LEULEUSERSERPROASNGLUGLNILELEU
40   GLNGLUALALEUTRPALALEUSERASNILE
41   ALASERGLYGLYASNGLUGLNILEGLNALA
42   VALILEASPALAGLYALALEUPROALALEU
43   VALGLNLEULEUSERSERPROASNGLUGLN
44   ILELEUGLNGLUALALEUTRPALALEUSER
45   ASNILEALASERGLYGLYASNGLUGLNILE
46   GLNALAVALILEASPALAGLYALALEUPRO
47   ALALEUVALGLNLEULEUSERSERPROASN
48   GLUGLNILELEUGLNGLUALALEUTRPALA
49   LEUSERASNILEALASERGLYGLYASNGLU
50   GLNILEGLNALAVALILEASPALAGLYALA
51   LEUPROALALEUVALGLNLEULEUSERSER
52   PROASNGLUGLNILELEUGLNGLUALALEU
53   TRPALALEUSERASNILEALASERGLYGLY
54   ASNGLUGLNLYSGLNALAVALLYSGLUALA
55   GLYALALEUGLULYSLEUGLUGLNLEUGLN
56   SERHISGLUASNGLULYSILEGLNLYSGLU
57   ALAGLNGLUALALEUGLULYSLEUGLNSER
58   HIS

Samples:

sample_1: sodium phosphate, none, 20 mM; TMSP, none, 2 mM; A4M4C, [U-15N], 300 uM

sample_2: sodium phosphate, none, 20 mM; TMSP, none, 2 mM; A4M4C, [U-100% 15N], 150 uM

sample_3: sodium phosphate, none, 20 mM; TMSP, none, 2 mM; A4M4C, [U-100% 15N], 150 uM

sample_4: sodium phosphate, none, 20 mM; TMSP, none, 2 mM; A4M4C, [15N-Leu], 150 uM

sample_5: sodium phosphate, none, 20 mM; TMSP, none, 2 mM; A4M4C, [U-15N], 150 uM

sample_6: sodium phosphate, none, 20 mM; TMSP, none, 2 mM; A4M4C, [U-15N], 150 uM

sample_7: sodium phosphate, none, 20 mM; TMSP, none, 2 mM; A4M4C, [U-15N], 150 uM

sample_8: sodium phosphate, none, 20 mM; TMSP, none, 2 mM; A4M4C, [U-15N], 150 uM

sample_9: sodium phosphate, none, 20 mM; TMSP, none, 2 mM; A4M4C, [15N-Leu], 150 uM

sample_conditions_1: ionic strength: 20 mM; pH: 7.0; pressure: 1 atm; temperature: 293 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_4isotropicsample_conditions_1
2D 1H-15N HSQCsample_8isotropicsample_conditions_1
2D 1H-15N HSQCsample_7isotropicsample_conditions_1
2D 1H-15N HSQCsample_6isotropicsample_conditions_1
2D 1H-15N HSQCsample_5isotropicsample_conditions_1
2D 1H-15N HSQCsample_9isotropicsample_conditions_1
3D 1H-15N NOESYsample_2isotropicsample_conditions_1
3D 1H-15N NOESYsample_5isotropicsample_conditions_1
3D 1H-15N NOESYsample_7isotropicsample_conditions_1
3D 1H-15N NOESYsample_1isotropicsample_conditions_1

Software:

CYANA v3.98.13, Guntert, Mumenthaler and Wuthrich, Peter Guntert - refinement, structure calculation

CARA, Keller and Wuthrich - chemical shift assignment

NMR spectrometers:

  • Bruker AV600 Neo 600 MHz

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