BMRB

Biological Magnetic Resonance Data Bank


A Repository for Data from NMR Spectroscopy on Proteins, Peptides, Nucleic Acids, and other Biomolecules
Member of WWPDB

BMRB Entry 27459

Title: side-chain methyl order parameters for Zn(II)-bound CzrA L34A mutant at 25C-40C   PubMed: 29953213

Deposition date: 2018-04-20 Original release date: 2018-09-18

Authors: Capdevila, Daiana; Edmonds, Katherine; Wu, Hongwei; Giedroc, David

Citation: Capdevila, Daiana; Edmonds, Katherine; Campanello, Gregory; Wu, Hongwei; Gonzalez-Gutierrez, Giovanni; Giedroc, David. "Functional Role of Solvent Entropy and Conformational Entropy of Metal Binding in a Dynamically Driven Allosteric System"  J. Am. Chem. Soc. 140, 9108-9119 (2018).

Assembly members:
CzrA_chain, polymer, 106 residues, Formula weight is not available
entity_ZN, non-polymer, 65.409 Da.

Natural source:   Common Name: Staphylococcus aureus   Taxonomy ID: 1280   Superkingdom: Bacteria   Kingdom: not available   Genus/species: Staphylococcus aureus

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

Entity Sequences (FASTA):
CzrA_chain: MAEQYSEINTDTLERVTEIF KALGDYNRIRIMEALSVSEA SVGHISHQLNLSQSNVSHQL KLLKSVHLVKAKRQGQSMIY SLDDIHVATMLKQAIHHANH PKESGL

Data sets:
Data typeCount
13C chemical shifts260
15N chemical shifts99
1H chemical shifts379
order parameters224

Additional metadata:

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

Assembly:

Entity Assembly IDEntity NameEntity ID
1CzrA11
2CzrA21
3Zn12
4Zn22

Entities:

Entity 1, CzrA1 106 residues - Formula weight is not available

1   METALAGLUGLNTYRSERGLUILEASNTHR
2   ASPTHRLEUGLUARGVALTHRGLUILEPHE
3   LYSALALEUGLYASPTYRASNARGILEARG
4   ILEMETGLUALALEUSERVALSERGLUALA
5   SERVALGLYHISILESERHISGLNLEUASN
6   LEUSERGLNSERASNVALSERHISGLNLEU
7   LYSLEULEULYSSERVALHISLEUVALLYS
8   ALALYSARGGLNGLYGLNSERMETILETYR
9   SERLEUASPASPILEHISVALALATHRMET
10   LEULYSGLNALAILEHISHISALAASNHIS
11   PROLYSGLUSERGLYLEU

Entity 2, Zn1 - Zn - 65.409 Da.

1   ZN

Samples:

15N-13C: CzrA_chain, [U-13C; U-15N], 0.25 mM; MES 25 mM; sodium chloride 50 mM; sodium azide 0.02 % w/v; DSS 0.4 mM; zinc chloride 0.25 mM

ILVAM: CzrA_chain, [U-12C; U-15N; U-2H; Ala, Met, Leu, Val, Ile-d methyl 100%-1H; Ala, Met, Leu, Val, Ile-d methyl 100%-13C], 0.25 mM; MES, [U-2H], 25 mM; sodium chloride 50 mM; sodium azide 0.02 % w/v; DSS 0.4 mM; zinc chloride 0.25 mM

10percent13C: CzrA_chain, [U-10% 13C; U-99% 15N], 0.25 mM; MES 25 mM; sodium chloride 50 mM; sodium azide 0.02 % w/v; DSS 0.4 mM; zinc chloride 0.25 mM

25C: pH: 6; pressure: 1 atm; temperature: 298 K

30C: pH: 6; pressure: 1 atm; temperature: 303 K

35C: pH: 6; pressure: 1 atm; temperature: 308 K

40C: pH: 6; pressure: 1 atm; temperature: 313 K

Experiments:

NameSampleSample stateSample conditions
2D 1H-13C HSQC10percent13Cisotropic40C
2D 1H-13C order parameterILVAMisotropic25C
2D 1H-13C order parameterILVAMisotropic30C
2D 1H-13C order parameterILVAMisotropic35C
2D 1H-13C order parameterILVAMisotropic40C
2D 1H-15N HSQC15N-13Cisotropic40C
3D HNCACB15N-13Cisotropic40C
3D C(CO)NH15N-13Cisotropic40C
3D H(CCO)NH15N-13Cisotropic40C
3D HCCH-TOCSY15N-13Cisotropic40C

Software:

VNMRJ, Varian - collection

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

SPARKY, Goddard - data analysis, peak picking

CARA, Keller, Wuethrich - chemical shift assignment

NMR spectrometers:

  • Varian INOVA 800 MHz
  • Varian INOVA 600 MHz

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