BMRB Entry 25645

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PDB ID:
Entry in NMR Restraints Grid
Validation report in NRG-CING
Chem Shift validation: AVS_full, LACS, SPARTA
BMRB Entry DOI: doi:10.13018/BMR25645
MolProbity Validation Chart

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Title:
Chemical Shift Assignments and Structure of HSPB1_ACD
Deposition date:
2015-06-03
Original release date:
2015-08-17
Authors:
Rajagopal, Ponni; Shi, Lei; Klevit, Rachel
Citation:

Citation: Rajagopal, Ponni; Liu, Ying; Shi, Lei; Clouser, Amanda; Klevit, Rachel. "Structure of the alpha-crystallin domain from the redox-sensitive chaperone, HSPB1"  J. Biomol. NMR 63, 223-228 (2015).
PubMed: 26243512

Assembly members:

Assembly members:
entity, polymer, 98 residues, 10894.250 Da.

Natural source:

Natural source:   Common Name: E. coli   Taxonomy ID: 562   Superkingdom: Bacteria   Kingdom: not available   Genus/species: Escherichia coli

Experimental source:

Experimental source:   Production method: recombinant technology   Host organism: Escherichia coli   Vector: pET24a

Entity Sequences (FASTA):

Entity Sequences (FASTA):
entity: MQLSSGVSEIRHTADRWRVS LDVNHFAPDELTVKTKDGVV EITGKHEERQDEHGYISRCF TRKYTLPPGVDPTQVSSSLS PEGTLTVEAPMPKLATQS

Data sets:
Data typeCount
13C chemical shifts176
15N chemical shifts81
1H chemical shifts233

Additional metadata:

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

Assembly:

Entity Assembly IDEntity NameEntity ID
1entity_11
2entity_21

Entities:

Entity 1, entity_1 98 residues - 10894.250 Da.

1   METGLNLEUSERSERGLYVALSERGLUILE
2   ARGHISTHRALAASPARGTRPARGVALSER
3   LEUASPVALASNHISPHEALAPROASPGLU
4   LEUTHRVALLYSTHRLYSASPGLYVALVAL
5   GLUILETHRGLYLYSHISGLUGLUARGGLN
6   ASPGLUHISGLYTYRILESERARGCYSPHE
7   THRARGLYSTYRTHRLEUPROPROGLYVAL
8   ASPPROTHRGLNVALSERSERSERLEUSER
9   PROGLUGLYTHRLEUTHRVALGLUALAPRO
10   METPROLYSLEUALATHRGLNSER

Samples:

sample_1: entity, [U-100% 13C; U-100% 15N], 1.0 mM; sodium phosphate 50 mM; sodium chloride 100 mM; PMSF 1 mM; EDTA 0.1 mM; D2O 10%; H2O 90%

sample_2: entity, [U-100% 13C; U-100% 15N; U-80% 2H], 1.0 mM; sodium phosphate 50 mM; sodium chloride 100 mM; PMSF 1 mM; EDTA 0.1 mM; D2O 10%; H2O 90%

sample_3: entity, [U-100% 13C; U-100% 15N; U-50% 2H], 1.0 mM; sodium phosphate 50 mM; sodium chloride 100 mM; PMSF 1 mM; EDTA 0.1 mM; D2O 10%; H2O 90%

sample_conditions_1: ionic strength: 100 mM; pH: 7.5; pressure: 1 atm; temperature: 295 K

sample_conditions_2: ionic strength: 100 mM; pH: 7.5; pressure: 1 atm; temperature: 310 K

Experiments:

NameSampleSample stateSample conditions
2D 1H-15N HSQCsample_1isotropicsample_conditions_1
3D 1H-15N NOESYsample_1isotropicsample_conditions_1
3D 1H-13C NOESYsample_1isotropicsample_conditions_2
3D HNCACBsample_2isotropicsample_conditions_1
3D HBHA(CO)NHsample_2isotropicsample_conditions_1
3D HN(CO)CAsample_2isotropicsample_conditions_1
3D HN(COCA)CBsample_2isotropicsample_conditions_1
3D HNCAsample_2isotropicsample_conditions_1
3D H(CCO)NHsample_3isotropicsample_conditions_1
3D HCCH-TOCSYsample_1isotropicsample_conditions_2
2D 1H-15N HSQCsample_1anisotropicsample_conditions_1

Software:

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

NMRView, Johnson, One Moon Scientific - chemical shift assignment, data analysis, peak picking

CS-Rosetta, Shen, Vernon, Baker and Bax - structure solution

CcpNMr, CCPN - data analysis

X-PLOR_NIH, Schwieters, Kuszewski, Tjandra and Clore - structure solution

PINE, Bahrami, Markley, Assadi, and Eghbalnia - chemical shift calculation

NMR spectrometers:

  • Varian INOVA 900 MHz
  • Bruker Avance 600 MHz
  • Bruker Avance 500 MHz
  • Varian INOVA 600 MHz
  • Varian INOVA 800 MHz

Related Database Links:

UNP P04792
AlphaFold Q9UC36

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