BMRB Entry 51174

Title:
Molecular Dynamics-Assisted Optimization of Protein NMR Relaxation Analysis
Deposition date:
2021-11-10
Original release date:
2022-03-04
Authors:
Anderson, Janet; Hernandez, Griselda; LeMaster, David
Citation:

Citation: Anderson, Janet; Hernandez, Griselda; LeMaster, David. "Molecular Dynamics-Assisted Optimization of Protein NMR Relaxation Analysis"  J. Chem. Theory Comput. 18, 2091-2104 (2022).
PubMed: 35245056

Assembly members:

Assembly members:
entity_1, polymer, 76 residues, Formula weight is not available

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: pet11a

Entity Sequences (FASTA):

Data typeCount
T1 relaxation values140
T2 relaxation values140
heteronuclear NOE values140

Additional metadata:

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

Assembly:

Entity Assembly IDEntity NameEntity ID
1ubiquitin1

Entities:

Entity 1, ubiquitin 76 residues - Formula weight is not available

1   METGLNILEPHEVALLYSTHRLEUTHRGLY
2   LYSTHRILETHRLEUGLUVALGLUPROSER
3   ASPTHRILEGLUASNVALLYSALALYSILE
4   GLNASPLYSGLUGLYILEPROPROASPGLN
5   GLNARGLEUILEPHEALAGLYLYSGLNLEU
6   GLUASPGLYARGTHRLEUSERASPTYRASN
7   ILEGLNLYSGLUSERTHRLEUHISLEUVAL
8   LEUARGLEUARGGLYGLY

Samples:

sample_1: ubiquitin, [U-15N; U-2H], 0.5 mM; sodium acetate, [U-99% 2H], 25 mM

sample_conditions_1: ionic strength: 16 mM; pH: 5.00; pressure: 1 atm; temperature: 298 K

Experiments:

NameSampleSample stateSample conditions
T1/R1 relaxationsample_1isotropicsample_conditions_1
T2/R2 relaxationsample_1isotropicsample_conditions_1
1H-15N heteronoesample_1isotropicsample_conditions_1
T1/R1 relaxationsample_1isotropicsample_conditions_1
T2/R2 relaxationsample_1isotropicsample_conditions_1
1H-15N heteronoesample_1isotropicsample_conditions_1

Software:

TOPSPIN v3.2.7 - collection

NMR spectrometers:

  • Bruker AVANCE III 600 MHz
  • Bruker Avance 900 MHz