BMRB

Biological Magnetic Resonance Data Bank


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BMRB Entry 51054

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PDB ID:
Entry in NMR Restraints Grid
Validation report in NRG-CING
Chem Shift validation: AVS_full
BMRB Entry DOI: doi:10.13018/BMR51054
MolProbity Validation Chart

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Title: MS3494   PubMed: 35474308

Deposition date: 2021-08-10 Original release date: 2021-10-01

Authors: Kent, James; Shin, Kyungsoo; Zhang, Lei; Niederweis, Michael; Marassi, Francesca

Citation: Zhang, Lei; Kent, James; Whitaker, Meredith; Young, David; Herrmann, Dominik; Aleshin, Alexander; Ko, Ying-Hui; Cingolani, Gino; Saad, Jamil; Moody, D Branch; Marassi, Francesca; Ehrt, Sabine; Niederweis, Michael. "A periplasmic cinched protein is required for siderophore secretion and virulence of Mycobacterium tuberculosis"  Nat. Commun. 13, 2255-2255 (2022).

Assembly members:
entity_1, polymer, 122 residues, Formula weight is not available

Natural source:   Common Name: Mycobacterium smegmatis   Taxonomy ID: 1772   Superkingdom: Bacteria   Kingdom: not available   Genus/species: Mycobacterium smegmatis

Experimental source:   Production method: recombinant technology   Host organism: Escherichia coli   Vector: pML4249

Entity Sequences (FASTA):
entity_1: ADATDDYPIPNRIMRTPCTA EQIMAAARDVEPVYYERYMT DYKNKPPHVQQAARDRIHWF FSMDYAGRRQYSENTATDAF FEQLAWMWPNWAKLFFNNKG VAANTTDVCEQYPPDDMSVW NW

Data sets:
Data typeCount
13C chemical shifts421
15N chemical shifts115
1H chemical shifts604

Additional metadata:

  • Assembly
  • Samples and Experiments
  • Software
  • Spectrometers
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Assembly:

Entity Assembly IDEntity NameEntity ID
1MS34941

Entities:

Entity 1, MS3494 122 residues - Formula weight is not available

1   ALAASPALATHRASPASPTYRPROILEPRO
2   ASNARGILEMETARGTHRPROCYSTHRALA
3   GLUGLNILEMETALAALAALAARGASPVAL
4   GLUPROVALTYRTYRGLUARGTYRMETTHR
5   ASPTYRLYSASNLYSPROPROHISVALGLN
6   GLNALAALAARGASPARGILEHISTRPPHE
7   PHESERMETASPTYRALAGLYARGARGGLN
8   TYRSERGLUASNTHRALATHRASPALAPHE
9   PHEGLUGLNLEUALATRPMETTRPPROASN
10   TRPALALYSLEUPHEPHEASNASNLYSGLY
11   VALALAALAASNTHRTHRASPVALCYSGLU
12   GLNTYRPROPROASPASPMETSERVALTRP
13   ASNTRP

Samples:

sample_1: MS3494, [U-100% 13C; U-100% 15N], 0.55 mM; sodium phosphate 50 mM; D2O, [U-100% 2H], 10%

sample_2: MS3494, [U-100% 13C; U-100% 15N], 0.55 mM; sodium phosphate 50 mM; D2O, [U-100% 2H], 100%

sample_conditions_1: pH: 6.5; pressure: 1 atm; temperature: 298 K

Experiments:

NameSampleSample stateSample conditions
2D 1H-15N HSQCsample_1isotropicsample_conditions_1
3D HNCAsample_1isotropicsample_conditions_1
3D HNCOsample_1isotropicsample_conditions_1
3D HNCACBsample_1isotropicsample_conditions_1
3D CBCA(CO)NHsample_1isotropicsample_conditions_1
3D 1H-15N NOESYsample_1isotropicsample_conditions_1
3D 1H-13C NOESY aliphaticsample_1isotropicsample_conditions_1
3D 1H-13C NOESYsample_2isotropicsample_conditions_1
2D 1H-13C HSQC/HMQCsample_2isotropicsample_conditions_1
2D HBCBCGCDHDsample_2isotropicsample_conditions_1
2D HBCBCGCDCEHEsample_2isotropicsample_conditions_1
2D 1H-15N HSQCsample_2isotropicsample_conditions_1
3D HCCH-TOCSYsample_2isotropicsample_conditions_1
3D HCCH-COSYsample_2isotropicsample_conditions_1
1H-15N heteronoesample_1isotropicsample_conditions_1

Software:

TOPSPIN - collection, processing

CcpNMR v2.4.2 - chemical shift assignment, data analysis, peak picking

TALOS-N - data analysis

XPLOR-NIH v2.53/ 3.3 - structure solution

NMR spectrometers:

  • Bruker Avance 600 MHz

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