BMRB Entry 27447

Chem Shift validation: AVS_full, LACS
BMRB Entry DOI: doi:10.13018/BMR27447

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Title:
Backbone and side-chain methyl relaxation rates, methyl order parameters, and stereospecific resonance assignments for Zn(II) AdcR
Deposition date:
2018-04-12
Original release date:
2018-10-19
Authors:
Capdevila, Daiana; Edmonds, Katherine; Wu, Hongwei; Giedroc, David
Citation:

Citation: Capdevila, Daiana; Huerta, Fidel; Edmonds, Katherine; Le, My; Wu, Hongwei; Giedroc, David. "Tuning site-specific dynamics to drive allosteric activation in a pneumococcal zinc uptake regulator"  eLife 7, e37268-e37268 (2018).
PubMed: 30328810

Assembly members:

Assembly members:
AdcR_chain, polymer, 146 residues, Formula weight is not available
entity_ZN, non-polymer, 65.409 Da.

Natural source:

Natural source:   Common Name: Streptococcus pneumoniae   Taxonomy ID: 1313   Superkingdom: Bacteria   Kingdom: not available   Genus/species: Streptococcus pneumoniae

Experimental source:

Experimental source:   Production method: recombinant technology   Host organism: Escherichia coli   Vector: pET3a

Entity Sequences (FASTA):

Entity Sequences (FASTA):
AdcR_chain: MRQLAKDINAFLNEVILQAE NQHEILIGHCTSEVALTNTQ EHILMLLSEESLTNSELARR LNVSQAAVTKAIKSLVKEGM LETSKDSKDARVIFYQLTDL ARPIAEEHHHHHEHTLLTYE QVATQFTPNEQKVIQRFLTA LVGEIK

Data sets:
Data typeCount
13C chemical shifts529
15N chemical shifts142
1H chemical shifts388
T1 relaxation values142
T2 relaxation values446
heteronuclear NOE values142
order parameters72

Additional metadata:

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

Assembly:

Entity Assembly IDEntity NameEntity ID
1AdcR_chain11
2AdcR_chain21
3Zn12
4Zn22
5Zn32
6Zn42

Entities:

Entity 1, AdcR_chain1 146 residues - Formula weight is not available

1   METARGGLNLEUALALYSASPILEASNALA
2   PHELEUASNGLUVALILELEUGLNALAGLU
3   ASNGLNHISGLUILELEUILEGLYHISCYS
4   THRSERGLUVALALALEUTHRASNTHRGLN
5   GLUHISILELEUMETLEULEUSERGLUGLU
6   SERLEUTHRASNSERGLULEUALAARGARG
7   LEUASNVALSERGLNALAALAVALTHRLYS
8   ALAILELYSSERLEUVALLYSGLUGLYMET
9   LEUGLUTHRSERLYSASPSERLYSASPALA
10   ARGVALILEPHETYRGLNLEUTHRASPLEU
11   ALAARGPROILEALAGLUGLUHISHISHIS
12   HISHISGLUHISTHRLEULEUTHRTYRGLU
13   GLNVALALATHRGLNPHETHRPROASNGLU
14   GLNLYSVALILEGLNARGPHELEUTHRALA
15   LEUVALGLYGLUILELYS

Entity 2, Zn1 - Zn - 65.409 Da.

1   ZN

Samples:

DCN: AdcR_chain, [U-13C; U-15N; U-2H], 0.45 mM; zinc chloride 0.9 mM; MES 25 mM; sodium chloride 50 mM; sodium azide 0.02 % w/v; DSS 0.4 mM; TCEP 1 mM

ILVAM: AdcR_chain, [U-13C; U-15N; U-2H], 0.45 mM; zinc chloride 0.9 mM; MES, [U-100% 2H], 25 mM; sodium chloride 50 mM; sodium azide 0.02 % w/v; DSS 0.4 mM; TCEP 1 mM

ILV: AdcR_chain, [U-13C; U-15N; U-2H], 0.45 mM; zinc chloride 0.9 mM; MES, [U-100% 2H], 25 mM; sodium chloride 50 mM; sodium azide 0.02 % w/v; DSS 0.4 mM; TCEP 1 mM

10percent13C: AdcR_chain, [U-10% 13C; U-99% 15N], 0.45 mM; zinc chloride 0.9 mM; MES 25 mM; sodium chloride 50 mM; sodium azide 0.02 % w/v; DSS 0.4 mM; TCEP 1 mM

sample_conditions_1: pH: 5.5; pressure: 1 atm; temperature: 273 K

Experiments:

NameSampleSample stateSample conditions
2D 1H-15N HSQCDCNisotropicsample_conditions_1
3D HNCACBDCNisotropicsample_conditions_1
3D HNCADCNisotropicsample_conditions_1
3D HNCODCNisotropicsample_conditions_1
3D HN(CO)CADCNisotropicsample_conditions_1
3D HN(COCA)CBDCNisotropicsample_conditions_1
3D HN(CA)CODCNisotropicsample_conditions_1
2D 1H-13C HSQC aliphatic10percent13Cisotropicsample_conditions_1
2D 1H-13C HSQC aliphaticILVAMisotropicsample_conditions_1
2D 1H-13C HSQC aliphaticILVisotropicsample_conditions_1
2D 1H-13C CPMG HMQC relaxation dispersionILVAMisotropicsample_conditions_1
2D 1H-13C order parameterILVAMisotropicsample_conditions_1
3D HMCMCGCBCAILVisotropicsample_conditions_1
2D heteronuclear NOEDCNisotropicsample_conditions_1
pseudo 3D TROSY T1DCNisotropicsample_conditions_1
pseudo 3D Trosy Constant Relaxation Time CPMG experiment for NHDCNisotropicsample_conditions_1
3D 1H-13C NOESY aliphaticILVAMisotropicsample_conditions_1
pseudo 3D TROSY T2DCNisotropicsample_conditions_1

Software:

SPARKY, Goddard - data analysis

VNMRJ, Varian - collection

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

CARA, Keller, Wuethrich - chemical shift assignment

Origin, OriginLab - data analysis

hmsIST, Hyberts, Wagner - processing

NMR spectrometers:

  • Varian INOVA 800 MHz
  • Varian INOVA 600 MHz

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