BMRB Entry 52018

Chem Shift validation: AVS_full
BMRB Entry DOI: doi:10.13018/BMR52018

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Title:
Backbone 1H, 13C, and 15N chemical shift assignments of the ground state and the fold-switched state of KaiB-RS
Deposition date:
2023-07-08
Original release date:
2023-11-28
Authors:
Wayment-Steele, Hannah; Ojoawo, Adedolapo; Otten, Renee; Apitz, Julia; Pitsawong, Warintra; Ovchinnikov, Sergey; Colwell, Lucy
Citation:

Citation: Wayment-Steele, Hannah; Ojoawo, Adedolapo; Otten, Renee; Apitz, Julia; Pitsawong, Warintra; Homberger, M.; Ovchinnikov, Sergey; Colwell, Lucy; Kern, D.. "Predicting multiple conformations via sequence clustering and AlphaFold2"  Nature 625, 832-839 (2024).
PubMed: 37956700

Assembly members:

Assembly members:
entity_1, polymer, 90 residues, 10191 Da.

Natural source:

Natural source:   Common Name: Rhodobacter sphaeroides   Taxonomy ID: 1063   Superkingdom: Bacteria   Kingdom: not available   Genus/species: Cereibacter sphaeroides

Experimental source:

Experimental source:   Production method: recombinant technology   Host organism: Escherichia coli   Vector: pETM-41

Entity Sequences (FASTA):

Entity Sequences (FASTA):
entity_1: MGRRLVLYVAGQTPKSLAAI SNLRRICEENLPGQYEVEVI DLKQNPRLAKEHSIVAIPTL VRELPVPIRKIIGDLSDKEQ VLVNLKMDME

Data sets:
Data typeCount
13C chemical shifts351
15N chemical shifts155
1H chemical shifts155

Additional metadata:

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

Assembly:

Entity Assembly IDEntity NameEntity ID
1Wildtype KaiB-RS, ground state1
2Wildtype KaiB-RS, fold-switched state1

Entities:

Entity 1, Wildtype KaiB-RS, ground state 90 residues - 10191 Da.

Residue numbering 1-90 in the NMR data are assigned to the ground state of Wildtype KaiB-RS; Residue numbering 100-190 have the same sequence as 1-90 but are assigned to the fold-switched state of Wildtype KaiB-RS.

1   METGLYARGARGLEUVALLEUTYRVALALA
2   GLYGLNTHRPROLYSSERLEUALAALAILE
3   SERASNLEUARGARGILECYSGLUGLUASN
4   LEUPROGLYGLNTYRGLUVALGLUVALILE
5   ASPLEULYSGLNASNPROARGLEUALALYS
6   GLUHISSERILEVALALAILEPROTHRLEU
7   VALARGGLULEUPROVALPROILEARGLYS
8   ILEILEGLYASPLEUSERASPLYSGLUGLN
9   VALLEUVALASNLEULYSMETASPMETGLU

Samples:

sample_1: Wildtype KaiB-RS, [U-99% 13C; U-99% 15N], 1.8 mM

sample_conditions_1: ionic strength: 50 mM; pH: 6.5; pressure: 1 atm; temperature: 293 K

Experiments:

NameSampleSample stateSample conditions
2D 1H-15N HSQCsample_1isotropicsample_conditions_1
3D HNCAsample_1isotropicsample_conditions_1
3D CBCA(CO)NHsample_1isotropicsample_conditions_1
3D HNCOsample_1isotropicsample_conditions_1
3D HNCACBsample_1isotropicsample_conditions_1

Software:

NMRPipe - processing

POKY - data analysis

PINE - chemical shift assignment

NMR spectrometers:

  • Varian INOVA 600 MHz

Related Database Links:

NCBI WP_002725098.1

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