BMRB Entry 19363

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PDB ID:
Entry in NMR Restraints Grid
Validation report in NRG-CING
Chem Shift validation: AVS_full, SPARTA
BMRB Entry DOI: doi:10.13018/BMR19363
MolProbity Validation Chart

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Title:
Solution structure of the STIM1 CC1-CC2 homodimer in complex with two Orai1 C-terminal domains.
Deposition date:
2013-07-12
Original release date:
2014-01-13
Authors:
Stathopulos, Peter; Ikura, Mitsuhiko
Citation:

Citation: Stathopulos, Peter; Schindl, Rainer; Fahrner, Marc; Zheng, Le; Gasmi-Seabrook, Genevieve; Muik, Martin; Romanin, Christoph; Ikura, Mitsuhiko. "STIM1/Orai1 coiled-coil interplay in the regulation of store-operated calcium entry"  Nat. Commun. 4, 2963-2963 (2013).
PubMed: 24351972

Assembly members:

Assembly members:
STIM1_CC1-CC2, polymer, 82 residues, 9703.089 Da.
Orai1, polymer, 23 residues, 2654.828 Da.

Natural source:

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

Experimental source:

Experimental source:   Production method: recombinant technology   Host organism: Escherichia coli   Vector: pET-28a

Entity Sequences (FASTA):

Entity Sequences (FASTA):
STIM1_CC1-CC2: GSHMASSRQKYAEEELEQVR EALRKAEKELESHSSWYAPE ALQKWLQLTHEVEVQYYNIK KQNAEKQLLVAKEGAEKIKK KR
Orai1: GSELNELAEFARLQDQLDHR GDH

Data sets:
Data typeCount
13C chemical shifts425
15N chemical shifts105
1H chemical shifts715

Additional metadata:

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

Assembly:

Entity Assembly IDEntity NameEntity ID
1STIM1_CC1-CC2_11
2Orai1_12
3STIM11
4Orai1_22

Entities:

Entity 1, STIM1_CC1-CC2_1 82 residues - 9703.089 Da.

Residues -5-0 (i.e. GSHMAS) are a cloning artifact.

1   GLYSERHISMETALASERSERARGGLNLYS
2   TYRALAGLUGLUGLULEUGLUGLNVALARG
3   GLUALALEUARGLYSALAGLULYSGLULEU
4   GLUSERHISSERSERTRPTYRALAPROGLU
5   ALALEUGLNLYSTRPLEUGLNLEUTHRHIS
6   GLUVALGLUVALGLNTYRTYRASNILELYS
7   LYSGLNASNALAGLULYSGLNLEULEUVAL
8   ALALYSGLUGLYALAGLULYSILELYSLYS
9   LYSARG

Entity 2, Orai1_1 23 residues - 2654.828 Da.

Residues -1-0 (i.e. GS) are a cloning artifact.

1   GLYSERGLULEUASNGLULEUALAGLUPHE
2   ALAARGLEUGLNASPGLNLEUASPHISARG
3   GLYASPHIS

Samples:

sample_1: STIM1_CC1-CC2, [U-100% 15N], 0.25 mM; Orai1 3.0 mM; bis-TRIS 20 mM; TFE, [U-99% 2H], 0.175 v/v; H2O 90%; D2O 10%

sample_2: STIM1_CC1-CC2, [U-99% 13C; U-99% 15N], 0.25 mM; Orai1 3.0 mM; bis-TRIS 20 mM; TFE, [U-99% 2H], 0.175 v/v; H2O 90%; D2O 10%

sample_3: STIM1_CC1-CC2, [U-99% 13C; U-99% 15N], 0.25 mM; Orai1 3.0 mM; bis-TRIS 20 mM; TFE, [U-99% 2H], 0.175 v/v; D2O 100%

sample_4: STIM1_CC1-CC2 2.5 mM; Orai1, [U-99% 15N], 0.25 mM; bis-TRIS 20 mM; TFE, [U-99% 2H], 0.175 v/v; H2O 90%; D2O 10%

sample_5: STIM1_CC1-CC2 2.5 mM; Orai1, [U-99% 13C; U-99% 15N], 0.25 mM; bis-TRIS 20 mM; TFE, [U-99% 2H], 0.175 v/v; D2O 100%

sample_conditions_1: ionic strength: 0.02 M; pH: 5.5; pressure: 1 atm; temperature: 308 K

Experiments:

NameSampleSample stateSample conditions
2D 1H-15N HSQCsample_1isotropicsample_conditions_1
3D HNCACBsample_2isotropicsample_conditions_1
3D CBCA(CO)NHsample_2isotropicsample_conditions_1
3D HNCOsample_2isotropicsample_conditions_1
3D C(CO)NH TOCSYsample_2isotropicsample_conditions_1
3D H(CCO)NH TOCSYsample_2isotropicsample_conditions_1
3D 1H-15N NOESYsample_1isotropicsample_conditions_1
2D 1H-13C HSQCsample_3isotropicsample_conditions_1
3D 1H-13C NOESYsample_3isotropicsample_conditions_1
2D 1H-15N HSQCsample_4isotropicsample_conditions_1
2D 1H-13C HSQCsample_5isotropicsample_conditions_1
3D 1H-15N NOESYsample_4isotropicsample_conditions_1
3D 1H-13C NOESYsample_5isotropicsample_conditions_1

Software:

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

XEASY, Bartels et al. - chemical shift assignment, peak picking

TALOS, Cornilescu, Delaglio and Bax - data analysis, geometry optimization

CYANA v3.0, Guntert, Mumenthaler and Wuthrich - structure solution

CNS, Brunger, Adams, Clore, Gros, Nilges and Read - geometry optimization, refinement

NMR spectrometers:

  • Bruker Avance 800 MHz
  • Bruker Avance 600 MHz

Related Database Links:

BMRB 19362
PDB
GB ADO20317 AAH13386 AAH15369 AAH23149 AAH75831 AAH88225
REF NP_001264890 XP_003910388 XP_003923449 XP_003951854 XP_004016320 NP_001014004 NP_001092472 NP_001166990 NP_116179 NP_780632
DBJ BAB55068 BAC35045 BAC39533 BAF47905
EMBL CAN36426
SP Q5M848 Q8BWG9 Q96D31
TPG DAA20623
AlphaFold Q5M848 Q8BWG9 Q96D31

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