BMRB Entry 52790

Chem Shift validation: AVS_full
BMRB Entry DOI: doi:10.13018/BMR52790

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Title:
Low pH backbone and methyl group (Ile CD1, Leu CD1/CD2, Val CG1/CG2, Thr CG2) assignments of S64V-EmrE, drug free
Deposition date:
2025-01-02
Original release date:
2025-03-06
Authors:
Hiett, Ashley; Tonelli, Marco; Henzler-Wildman, Katherine
Citation:

Citation: Harding, Benjamin; Hiett, Ashley; Tonelli, Marco; Wang, Songlin; Rienstra, Chad; Henzler-Wildman, Katherine. "Backbone and Sidechain 1H, 15N and 13C Resonance Assignments of a Multidrug Efflux Membrane Protein using Solution and Solid-State NMR"  Biomol. NMR Assignments ., .-. (2025).
PubMed: 39829842

Assembly members:

Assembly members:
entity_1, polymer, 110 residues, Formula weight is not available

Natural source:

Natural source:   Common Name: E. coli   Taxonomy ID: 562   Superkingdom: Bacteria   Kingdom: not available   Genus/species: Escherichia coli

Experimental source:

Experimental source:   Production method: recombinant technology   Host organism: Escherichia coli   Vector: pET15b

Entity Sequences (FASTA):

Entity Sequences (FASTA):
entity_1: MNPYIYLGGAILAEVIGTTL MKFSEGFTRLWPSVGTIICY CASFWLLAQTLAYIPTGIAY AIWVGVGIVLISLLSWGFFG QRLDLPAIIGMMLICAGVLI INLLSRSTPH

Data sets:
Data typeCount
13C chemical shifts747
15N chemical shifts216
1H chemical shifts666

Additional metadata:

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

Assembly:

Entity Assembly IDEntity NameEntity ID
1S64V-EmrE, Chain A1
2S64V-EmrE, Chain B1

Entities:

Entity 1, S64V-EmrE, Chain A 110 residues - Formula weight is not available

1   METASNPROTYRILETYRLEUGLYGLYALA
2   ILELEUALAGLUVALILEGLYTHRTHRLEU
3   METLYSPHESERGLUGLYPHETHRARGLEU
4   TRPPROSERVALGLYTHRILEILECYSTYR
5   CYSALASERPHETRPLEULEUALAGLNTHR
6   LEUALATYRILEPROTHRGLYILEALATYR
7   ALAILETRPVALGLYVALGLYILEVALLEU
8   ILESERLEULEUSERTRPGLYPHEPHEGLY
9   GLNARGLEUASPLEUPROALAILEILEGLY
10   METMETLEUILECYSALAGLYVALLEUILE
11   ILEASNLEULEUSERARGSERTHRPROHIS

Samples:

sample_1: S64V-EmrE, [U-15N; U-2H; methyl-ILVTA-13C], 0.6 mM; DSS 50 uM; sodium azide 0.05%; sodium chloride 20 mM; MES 20 mM

sample_2: S64V-EmrE, [U-15N; U-13C]-Leu; [U-15N; U-13C]-Val, 0.8 mM; DSS 50 uM; sodium azide 0.05%; sodium chloride 20 mM; MES 20 mM

sample_3: S64V-EmrE, [U-15N; U-13C; U-2H], 1 mM; DSS 50 uM; sodium azide 0.05%; sodium chloride 20 mM; MES 20 mM

sample_4: S64V-EmrE, [U-15N; U-2H; methyl-ILVT-13C], 1.1 mM; DSS 50 uM; sodium azide 0.05%; sodium chloride 20 mM; MES 20 mM

sample_conditions_1: pH: 5.8; temperature: 318.15 K

Experiments:

NameSampleSample stateSample conditions
2D 1H-15N HSQCsample_3isotropicsample_conditions_1
3D HNCAsample_3isotropicsample_conditions_1
3D HNCOsample_3isotropicsample_conditions_1
3D HN(CA)CBsample_3isotropicsample_conditions_1
4D CC NOESYsample_1isotropicsample_conditions_1
3D CC NOESYsample_1isotropicsample_conditions_1
3D CCH-TOCSYsample_4isotropicsample_conditions_1
3D CC NOESYsample_4isotropicsample_conditions_1
3D 15N-13C NOESYsample_1isotropicsample_conditions_1
3D 13C-15N NOESYsample_1isotropicsample_conditions_1
3D 13C-15N NOESYsample_2isotropicsample_conditions_1
3D CC NOESYsample_2isotropicsample_conditions_1

Software:

CcpNMR v3.2.5 - data analysis

NMRPipe - processing

TOPSPIN - collection

NMR spectrometers:

  • Bruker AVANCE III 900 MHz
  • Varian VNMRS DD 800 MHz
  • Bruker AVANCE III 750 MHz
  • Bruker AVANCE NEO 1100 MHz
  • Bruker AVANCE III 600 MHz

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