BMRB Entry 50696

Chem Shift validation: AVS_full
BMRB Entry DOI: doi:10.13018/BMR50696

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Title:
CD11b I-domain
Deposition date:
2021-01-06
Original release date:
2021-02-15
Authors:
Hallenbeck, Kenneth; Arkin, Michelle
Citation:

Citation: Woldeye, Rahel; Hallenbeck, Kenneth; Pfaff, Samual; Lee, Gregory; Cortez, Saul; Kelly, Mark; Akassoglou, Katerina; Arkin, Michelle; Fraser, James. "Divergent conformational dynamics controls allosteric ligand accessibility across evolutionarily related I-domain-containing integrins"  .

Assembly members:

Assembly members:
entity_1, polymer, 200 residues, 22804 Da.
MAGNESIUM ION, non-polymer, 24.305 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: pET15b

Entity Sequences (FASTA):

Entity Sequences (FASTA):
entity_1: GHMQEDSDIAFLIDGSGSII PHDFRRMKEFVSTVMEQLKK SKTLFSLMQYSEEFRIHFTF KEFQNNPNPRSLVKPITQLL GRTHTATGIRKVVRELFNIT NGARKNAFKILVVITDGEKF GDPLGYEDVIPEADREGVIR YVIGVGDAFRSEKSRQELNT IASKPPRDHVFQVNNFEALK TIQNQLREKIFAIEGTQTGS

Data sets:
Data typeCount
13C chemical shifts152
15N chemical shifts275
1H chemical shifts276

Additional metadata:

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

Assembly:

Entity Assembly IDEntity NameEntity ID
1CD11b I-domain1
2MG ion2

Entities:

Entity 1, CD11b I-domain 200 residues - 22804 Da.

1   GLYHISMETGLNGLUASPSERASPILEALA
2   PHELEUILEASPGLYSERGLYSERILEILE
3   PROHISASPPHEARGARGMETLYSGLUPHE
4   VALSERTHRVALMETGLUGLNLEULYSLYS
5   SERLYSTHRLEUPHESERLEUMETGLNTYR
6   SERGLUGLUPHEARGILEHISPHETHRPHE
7   LYSGLUPHEGLNASNASNPROASNPROARG
8   SERLEUVALLYSPROILETHRGLNLEULEU
9   GLYARGTHRHISTHRALATHRGLYILEARG
10   LYSVALVALARGGLULEUPHEASNILETHR
11   ASNGLYALAARGLYSASNALAPHELYSILE
12   LEUVALVALILETHRASPGLYGLULYSPHE
13   GLYASPPROLEUGLYTYRGLUASPVALILE
14   PROGLUALAASPARGGLUGLYVALILEARG
15   TYRVALILEGLYVALGLYASPALAPHEARG
16   SERGLULYSSERARGGLNGLULEUASNTHR
17   ILEALASERLYSPROPROARGASPHISVAL
18   PHEGLNVALASNASNPHEGLUALALEULYS
19   THRILEGLNASNGLNLEUARGGLULYSILE
20   PHEALAILEGLUGLYTHRGLNTHRGLYSER

Entity 2, MG ion - Mg - 24.305 Da.

1   MG

Samples:

sample_1: CD11b I-domain 15N, [U-100% 15N], 750 uM; CD11b I-domain All, [U-100% 13C; U-100% 15N; U-80% 2H], 700 uM; CD11b I-domain All uniform, [U-13C; U-15N; U-2H], 1300 uM

sample_conditions_1: ionic strength: 170 mM; pH: 7.2; pressure: 1 atm; temperature: 298 K

Experiments:

NameSampleSample stateSample conditions
2D 1H-15N HSQCsample_1isotropicsample_conditions_1
3D HNCAsample_1isotropicsample_conditions_1
3D HN(CO)CAsample_1isotropicsample_conditions_1
3D HNCOsample_1isotropicsample_conditions_1
3D HNCACBsample_1isotropicsample_conditions_1
3D HN(COCA)CBsample_1isotropicsample_conditions_1

Software:

NMRPipe - data analysis

CcpNmr Analysis v2.5.1 - chemical shift assignment

TOPSPIN - collection

NMR spectrometers:

  • Bruker Avance 800 MHz
  • Bruker DRX 500 MHz

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