BMRB Entry 51230

Title:
CI2 backbone and methyl assignment
Deposition date:
2021-12-15
Original release date:
2022-01-18
Authors:
Gavrilov, Yulian; Teilum, Kaare
Citation:

Citation: Gavrilov, Yulian; Kummerer, Felix; Orioli, Simone; Prestel, Andreas; Lindorff-Larsen, Kresten; Teilum, Kaare. "Double Mutant of Chymotrypsin Inhibitor 2 Stabilized through Increased Conformational Entropy"  Biochemistry 61, 160-170 (2022).
PubMed: 35019273

Assembly members:

Assembly members:
entity_1, polymer, 64 residues, Formula weight is not available

Natural source:

Natural source:   Common Name: Barley   Taxonomy ID: 4513   Superkingdom: Eukaryota   Kingdom: Viridiplantae   Genus/species: Hordeum vulgare

Experimental source:

Experimental source:   Production method: recombinant technology   Host organism: Escherichia coli   Vector: pET_CI2

Entity Sequences (FASTA):

Data typeCount
13C chemical shifts241
15N chemical shifts63
1H chemical shifts207
T1 relaxation values118
T2 relaxation values118
heteronuclear NOE values118

Additional metadata:

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

Assembly:

Entity Assembly IDEntity NameEntity ID
1CI21

Entities:

Entity 1, CI2 64 residues - Formula weight is not available

1   METLYSTHRGLUTRPPROGLULEUVALGLY
2   LYSSERVALGLUGLUALALYSLYSVALILE
3   LEUGLNASPLYSPROGLUALAGLNILEILE
4   VALLEUPROVALGLYTHRILEVALTHRMET
5   GLUTYRARGILEASPARGVALARGLEUPHE
6   VALASPLYSLEUASPASNILEALAGLNVAL
7   PROARGVALGLY

Samples:

sample_1: CI2_wild-type, [U-99% 13C; U-99% 15N], 1.5 mM; MES 50 mM; sodium azide 0.02%

sample_2: CI2_wild-type, [U-99% 15N], 1.5 mM; MES 50 mM; sodium azide 0.02%

sample_3: CI2_wild-type, [U-10% 13C; U-99% 15N], 1.5 mM; MES 50 mM; sodium azide 0.02%

sample_conditions_1: ionic strength: 50 mM; pH: 6.25; pressure: 1 atm; temperature: 298 K

Experiments:

NameSampleSample stateSample conditions
2D 1H-15N HSQCsample_1isotropicsample_conditions_1
3D HNCOsample_1isotropicsample_conditions_1
3D HNCAsample_1isotropicsample_conditions_1
3D HNCACOsample_1isotropicsample_conditions_1
3D HNCACBsample_1isotropicsample_conditions_1
3D CBCA(CO)NHsample_1isotropicsample_conditions_1
2D 1H-13C HSQCsample_3isotropicsample_conditions_1
T1/R1 relaxationsample_2isotropicsample_conditions_1
T1/R1 relaxationsample_2isotropicsample_conditions_1
T2/R2 relaxationsample_2isotropicsample_conditions_1
T2/R2 relaxationsample_2isotropicsample_conditions_1
1H-15N heteronoesample_2isotropicsample_conditions_1
1H-15N heteronoesample_2isotropicsample_conditions_1
3D H(CCO)NHsample_1isotropicsample_conditions_1
3D (H)C(CO)NHsample_1isotropicsample_conditions_1

Software:

VNMRj - collection

NMRPipe - processing

qMDD - processing

CcpNMR - chemical shift assignment

NMR spectrometers:

  • Agilent DD2 800 MHz
  • Bruker AVANCE IIIHD 750 MHz
  • Bruker AVANCE IIIHD 600 MHz

Related Database Links:

PDB

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