BMRB Entry 51166

Chem Shift validation: AVS_full
BMRB Entry DOI: doi:10.13018/BMR51166

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Title:
Solid-state NMR assignments of tryptophan synthase of S. typhimurium
Deposition date:
2021-11-04
Original release date:
2022-01-06
Authors:
Klein, Alexander; Rovo, Petra; Sakhrani, Varun; Wang, Yangyang; Holmes, Jacob; Liu, Viktoriia; Skowronek, Patricia; Kukuk, Laura; Vasa, Suresh; Guntert, Peter; Mueller, Leonard; Linser, Rasmus
Citation:

Citation: Klein, Alexander; Rovo, Petra; Sakhrani, Varun; Wang, Yangyang; Holmes, Jacob; Liu, Viktoriia; Skowronek, Patricia; Kukuk, Laura; Vasa, Suresh; Guntert, Peter; Mueller, Leonard; Linser, Rasmus. "Atomic-Resolution Chemical Characterization of (2x)72 kDa Tryptophan Synthase via four- and five-dimensional 1H-Detected Solid-State NMR"  Proc. Natl. Acad. Sci. U.S.A. 119, e2114690119-e2114690119 (2022).
PubMed: 35058365

Assembly members:

Assembly members:
entity_1, polymer, 268 residues, Formula weight is not available
entity_2, polymer, 397 residues, Formula weight is not available
entity_PLP, non-polymer, 247.142 Da.
entity_F9F, non-polymer, 365.220 Da.
entity_CS, non-polymer, 132.905 Da.

Natural source:

Natural source:   Common Name: Salmonella typhimurium   Taxonomy ID: 90371   Superkingdom: Bacteria   Kingdom: not available   Genus/species: Salmonella enterica

Experimental source:

Experimental source:   Production method: recombinant technology   Host organism: Escherichia coli   Vector: pEBA-10

Entity Sequences (FASTA):

Entity Sequences (FASTA):
entity_1: MERYENLFAQLNDRREGAFV PFVTLGDPGIEQSLKIIDTL IDAGADALELGVPFSDPLAD GPTIQNANLRAFAAGVTPAQ CFEMLALIREKHPTIPIGLL MYANLVFNNGIDAFYARCEQ VGVDSVLVADVPVEESAPFR QAALRHNIAPIFICPPNADD DLLRQVASYGRGYTYLLSRS GVTGAENRGALPLHHLIEKL KEYHAAPALQGFGISSPEQV SAAVRAGAAGAISGSAIVKI IEKNLASPKQMLAELRSFVS AMKAASRA
entity_2: MTTLLNPYFGEFGGMYVPQI LMPALNQLEEAFVSAQKDPE FQAQFADLLKNYAGRPTALT KCQNITAGTRTTLYLKREDL LHGGAHKTNQVLGQALLAKR MGKSEIIAETGAGQHGVASA LASALLGLKCRIYMGAKDVE RQSPNVFRMRLMGAEVIPVH SGSATLKDACNEALRDWSGS YETAHYMLGTAAGPHPYPTI VREFQRMIGEETKAQILDKE GRLPDAVIACVGGGSNAIGM FADFINDTSVGLIGVEPGGH GIETGEHGAPLKHGRVGIYF GMKAPMMQTADGQIEESYSI SAGLDFPSVGPQHAYLNSIG RADYVSITDDEALEAFKTLC RHEGIIPALESSHALAHALK MMREQPEKEQLLVVNLSGRG DKDIFTVHDILKARGEI

Data sets:
Data typeCount
13C chemical shifts1343
15N chemical shifts402
1H chemical shifts402

Additional metadata:

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

Assembly:

Entity Assembly IDEntity NameEntity ID
1alpha subunit1
2beta subunit2
3PLP3
4F94
5Cs5

Entities:

Entity 1, alpha subunit 268 residues - Formula weight is not available

1   METGLUARGTYRGLUASNLEUPHEALAGLN
2   LEUASNASPARGARGGLUGLYALAPHEVAL
3   PROPHEVALTHRLEUGLYASPPROGLYILE
4   GLUGLNSERLEULYSILEILEASPTHRLEU
5   ILEASPALAGLYALAASPALALEUGLULEU
6   GLYVALPROPHESERASPPROLEUALAASP
7   GLYPROTHRILEGLNASNALAASNLEUARG
8   ALAPHEALAALAGLYVALTHRPROALAGLN
9   CYSPHEGLUMETLEUALALEUILEARGGLU
10   LYSHISPROTHRILEPROILEGLYLEULEU
11   METTYRALAASNLEUVALPHEASNASNGLY
12   ILEASPALAPHETYRALAARGCYSGLUGLN
13   VALGLYVALASPSERVALLEUVALALAASP
14   VALPROVALGLUGLUSERALAPROPHEARG
15   GLNALAALALEUARGHISASNILEALAPRO
16   ILEPHEILECYSPROPROASNALAASPASP
17   ASPLEULEUARGGLNVALALASERTYRGLY
18   ARGGLYTYRTHRTYRLEULEUSERARGSER
19   GLYVALTHRGLYALAGLUASNARGGLYALA
20   LEUPROLEUHISHISLEUILEGLULYSLEU
21   LYSGLUTYRHISALAALAPROALALEUGLN
22   GLYPHEGLYILESERSERPROGLUGLNVAL
23   SERALAALAVALARGALAGLYALAALAGLY
24   ALAILESERGLYSERALAILEVALLYSILE
25   ILEGLULYSASNLEUALASERPROLYSGLN
26   METLEUALAGLULEUARGSERPHEVALSER
27   ALAMETLYSALAALASERARGALA

Entity 2, beta subunit 397 residues - Formula weight is not available

1   METTHRTHRLEULEUASNPROTYRPHEGLY
2   GLUPHEGLYGLYMETTYRVALPROGLNILE
3   LEUMETPROALALEUASNGLNLEUGLUGLU
4   ALAPHEVALSERALAGLNLYSASPPROGLU
5   PHEGLNALAGLNPHEALAASPLEULEULYS
6   ASNTYRALAGLYARGPROTHRALALEUTHR
7   LYSCYSGLNASNILETHRALAGLYTHRARG
8   THRTHRLEUTYRLEULYSARGGLUASPLEU
9   LEUHISGLYGLYALAHISLYSTHRASNGLN
10   VALLEUGLYGLNALALEULEUALALYSARG
11   METGLYLYSSERGLUILEILEALAGLUTHR
12   GLYALAGLYGLNHISGLYVALALASERALA
13   LEUALASERALALEULEUGLYLEULYSCYS
14   ARGILETYRMETGLYALALYSASPVALGLU
15   ARGGLNSERPROASNVALPHEARGMETARG
16   LEUMETGLYALAGLUVALILEPROVALHIS
17   SERGLYSERALATHRLEULYSASPALACYS
18   ASNGLUALALEUARGASPTRPSERGLYSER
19   TYRGLUTHRALAHISTYRMETLEUGLYTHR
20   ALAALAGLYPROHISPROTYRPROTHRILE
21   VALARGGLUPHEGLNARGMETILEGLYGLU
22   GLUTHRLYSALAGLNILELEUASPLYSGLU
23   GLYARGLEUPROASPALAVALILEALACYS
24   VALGLYGLYGLYSERASNALAILEGLYMET
25   PHEALAASPPHEILEASNASPTHRSERVAL
26   GLYLEUILEGLYVALGLUPROGLYGLYHIS
27   GLYILEGLUTHRGLYGLUHISGLYALAPRO
28   LEULYSHISGLYARGVALGLYILETYRPHE
29   GLYMETLYSALAPROMETMETGLNTHRALA
30   ASPGLYGLNILEGLUGLUSERTYRSERILE
31   SERALAGLYLEUASPPHEPROSERVALGLY
32   PROGLNHISALATYRLEUASNSERILEGLY
33   ARGALAASPTYRVALSERILETHRASPASP
34   GLUALALEUGLUALAPHELYSTHRLEUCYS
35   ARGHISGLUGLYILEILEPROALALEUGLU
36   SERSERHISALALEUALAHISALALEULYS
37   METMETARGGLUGLNPROGLULYSGLUGLN
38   LEULEUVALVALASNLEUSERGLYARGGLY
39   ASPLYSASPILEPHETHRVALHISASPILE
40   LEULYSALAARGGLYGLUILE

Entity 3, PLP - C8 H10 N O6 P - 247.142 Da.

1   PLP

Entity 4, F9 - C9 H11 F3 N O7 P S - 365.220 Da.

1   F9F

Entity 5, Cs - Cs - 132.905 Da.

1   CS

Samples:

sample_1: Tryptophan synthase, A, [U-13C; U-15N; U-2H], 1 mg; Tryptophan synthase, B, [U-13C; U-15N; U-2H], 1 mg

sample_conditions_1: temperature: 298 K

Experiments:

NameSampleSample stateSample conditions
2D hNHsample_1isotropicsample_conditions_1
4D hCACONHsample_1isotropicsample_conditions_1
4D hCOCANHsample_1isotropicsample_conditions_1
5D HNcoCANHsample_1isotropicsample_conditions_1
4D hCCNHsample_1isotropicsample_conditions_1
4D hCACBcaNHsample_1isotropicsample_conditions_1
4D hCACBcacoNHsample_1isotropicsample_conditions_1

Software:

CYANA v3.9.13 - chemical shift assignment

NMRFAM-SPARKY - chemical shift assignment, data analysis

CcpNMR v3 - chemical shift assignment

SSA - processing

CcpNMR v2.5 - peak picking

NMR spectrometers:

  • Bruker AVANCE NEO 700 MHz

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