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 51065

Chem Shift validation: AVS_full
BMRB Entry DOI: doi:10.13018/BMR51065

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Title: Assignment of S100A8/S100A9 in Human Calprotectin in the Absence of Ca(II) Ions   PubMed: 34699194

Deposition date: 2021-08-25 Original release date: 2021-11-21

Authors: Silvers, Robert; Stephan, Jules; Griffin, Robert; Nolan, Elizabeth

Citation: Silvers, Robert; Stephan, Jules; Griffin, Robert; Nolan, Elizabeth. "Molecular Basis of Ca(II)-Induced Tetramerization and Transition-Metal Sequestration in Human Calprotectin"  J. Am. Chem. Soc. 143, 18073-18090 (2021).

Assembly members:
entity_1, polymer, 93 residues, 10833.46 Da.
entity_2, polymer, 114 residues, 13094.74 Da.

Natural source:   Common Name: Human   Taxonomy ID: 9606   Superkingdom: Eukaryota   Kingdom: Metazoa   Genus/species: Homo sapiens

Experimental source:   Production method: recombinant technology   Host organism: Escherichia coli   Vector: pET41a

Entity Sequences (FASTA):
entity_1: MLTELEKALNSIIDVYHKYS LIKGNFHAVYRDDLKKLLET ESPQYIRKKGADVWFKELDK NTDGAVNFQEFLILVIKMGV AAHKKSHEESHKE
entity_2: MTSKMSQLERNIETIINTFH QYSVKLGHPDTLNQGEFKEL VRKDLQNFLKKENKNEKVIE HIMEDLDTNADKQLSFEEFI MLMARLTWASHEKMHEGDEG PGHHHKPGLGEGTP

Data sets:
Data typeCount
13C chemical shifts341
15N chemical shifts112
1H chemical shifts112
T1 relaxation values95
T2 relaxation values89
heteronuclear NOE values91

Additional metadata:

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

Assembly:

Entity Assembly IDEntity NameEntity ID
1S100A81
2S100A92

Entities:

Entity 1, S100A8 93 residues - 10833.46 Da.

1   METLEUTHRGLULEUGLULYSALALEUASN
2   SERILEILEASPVALTYRHISLYSTYRSER
3   LEUILELYSGLYASNPHEHISALAVALTYR
4   ARGASPASPLEULYSLYSLEULEUGLUTHR
5   GLUSERPROGLNTYRILEARGLYSLYSGLY
6   ALAASPVALTRPPHELYSGLULEUASPLYS
7   ASNTHRASPGLYALAVALASNPHEGLNGLU
8   PHELEUILELEUVALILELYSMETGLYVAL
9   ALAALAHISLYSLYSSERHISGLUGLUSER
10   HISLYSGLU

Entity 2, S100A9 114 residues - 13094.74 Da.

1   METTHRSERLYSMETSERGLNLEUGLUARG
2   ASNILEGLUTHRILEILEASNTHRPHEHIS
3   GLNTYRSERVALLYSLEUGLYHISPROASP
4   THRLEUASNGLNGLYGLUPHELYSGLULEU
5   VALARGLYSASPLEUGLNASNPHELEULYS
6   LYSGLUASNLYSASNGLULYSVALILEGLU
7   HISILEMETGLUASPLEUASPTHRASNALA
8   ASPLYSGLNLEUSERPHEGLUGLUPHEILE
9   METLEUMETALAARGLEUTHRTRPALASER
10   HISGLULYSMETHISGLUGLYASPGLUGLY
11   PROGLYHISHISHISLYSPROGLYLEUGLY
12   GLUGLYTHRPRO

Samples:

sample_1: S100A8, [U-98% 15N], 500 ± 10 uM; S100A9 500 ± 10 uM; HEPES 10 ± 0.2 mM; sodium chloride 10 ± 0.2 mM; DSS 5 ± 0.1 uM

sample_2: S100A9, [U-98% 15N], 500 ± 10 uM; S100A8 500 ± 10 uM; HEPES 10 ± 0.2 mM; sodium chloride 10 ± 0.2 mM; DSS 5 ± 0.1 uM

sample_3: S100A8, [U-98% 13C; U-98% 15N], 500 ± 10 uM; S100A9 500 ± 10 uM; HEPES 10 ± 0.2 mM; sodium chloride 10 ± 0.2 mM

sample_4: S100A9, [U-98% 13C; U-98% 15N], 500 ± 10 uM; S100A8 500 ± 10 uM; HEPES 10 ± 0.2 mM; sodium chloride 10 ± 0.2 mM

sample_5: S100A8, [U-90% 2H; U-98% 13C; U-98% 15N], 500 ± 10 uM; S100A9 500 ± 10 uM; HEPES 10 ± 0.2 mM; sodium chloride 10 ± 0.2 mM

sample_6: S100A9, [U-90% 2H; U-98% 13C; U-98% 15N], 500 ± 10 uM; S100A8 500 ± 10 uM; HEPES 10 ± 0.2 mM; sodium chloride 10 ± 0.2 mM

sample_7: S100A9, [U-15N]-Leu, 500 ± 10 uM; S100A8 500 ± 10 uM; HEPES 10 ± 0.2 mM; sodium chloride 10 ± 0.2 mM

sample_8: S100A8, [U-15N]-Ile, 500 ± 10 uM; S100A9 500 ± 10 uM; HEPES 10 ± 0.2 mM; sodium chloride 10 ± 0.2 mM

sample_9: S100A9, [U-15N]-Ile, 500 ± 10 uM; S100A8 500 ± 10 uM; HEPES 10 ± 0.2 mM; sodium chloride 10 ± 0.2 mM

sample_10: S100A8, [U-15N]-Phe, 500 ± 10 uM; S100A9 500 ± 10 uM; HEPES 10 ± 0.2 mM; sodium chloride 10 ± 0.2 mM

sample_11: S100A9, [U-15N]-Phe, 500 ± 10 uM; S100A8 500 ± 10 uM; HEPES 10 ± 0.2 mM; sodium chloride 10 ± 0.2 mM

sample_12: S100A8, [U-15N]-Val, 500 ± 10 uM; S100A9 500 ± 10 uM; HEPES 10 ± 0.2 mM; sodium chloride 10 ± 0.2 mM

sample_13: S100A9, [U-15N]-Val, 500 ± 10 uM; S100A8 500 ± 10 uM; HEPES 10 ± 0.2 mM; sodium chloride 10 ± 0.2 mM

sample_conditions_1: ionic strength: 10 mM; pH: 7.0; pressure: 1 atm; temperature: 298 K

Experiments:

NameSampleSample stateSample conditions
2D 1H-15N HSQCsample_1isotropicsample_conditions_1
2D 1H-15N HSQCsample_10isotropicsample_conditions_1
2D 1H-15N HSQCsample_12isotropicsample_conditions_1
2D 1H-15N HSQCsample_8isotropicsample_conditions_1
2D 1H-15N TROSYsample_5isotropicsample_conditions_1
2D H(N)CACBsample_3isotropicsample_conditions_1
2D H(N)COsample_3isotropicsample_conditions_1
2D H(N)CACBsample_5isotropicsample_conditions_1
2D H(N)COsample_5isotropicsample_conditions_1
2D 1H-15N HSQCsample_2isotropicsample_conditions_1
2D 1H-15N HSQCsample_13isotropicsample_conditions_1
2D 1H-15N HSQCsample_11isotropicsample_conditions_1
2D 1H-15N HSQCsample_9isotropicsample_conditions_1
2D 1H-15N HSQCsample_7isotropicsample_conditions_1
2D 1H-15N TROSYsample_6isotropicsample_conditions_1
3D HNCACBsample_6isotropicsample_conditions_1
3D HNCOsample_6isotropicsample_conditions_1
T2/R2 relaxationsample_2isotropicsample_conditions_1
T1/R1 relaxationsample_2isotropicsample_conditions_1
1H-15N hetNOEsample_2isotropicsample_conditions_1

Software:

TOPSPIN v3 - collection, processing

SPARKY v3.1 - chemical shift assignment, data analysis, peak picking

TALOS-N - data analysis

RNMR - collection

NMRPipe - processing

NMR spectrometers:

  • Bruker Avance 600.5 MHz
  • Bruker Avance 900.1 MHz
  • Home-built N/A 590.9 MHz

Related Database Links:

SP P05109 P06702
AlphaFold Q9UCJ1 Q9UCM6

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