BMRB Entry 30523

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PDB ID:
Entry in NMR Restraints Grid
Validation report in NRG-CING
Chem Shift validation: AVS_anomalous, AVS_full, LACS
BMRB Entry DOI: doi:10.13018/BMR30523
MolProbity Validation Chart

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Title:
Solution structure of the large extracellular loop of FtsX in Streptococcus pneumoniae
Deposition date:
2018-09-25
Original release date:
2019-02-05
Authors:
Edmonds, K.; Fu, Y.; Wu, H.; Rued, B.; Bruce, K.; Winkler, M.; Giedroc, D.
Citation:

Citation: Rued, B.; Alcorlo, M.; Edmonds, K.; Martinez-Caballero, S.; Straume, D.; Fu, Y.; Bruce, K.; Wu, H.; Havarstein, L.; Hermoso, J.; Winkler, M.; Giedroc, D.. "Structure of the Large Extracellular Loop of FtsX and Its Interaction with the Essential Peptidoglycan Hydrolase PcsB in Streptococcus pneumoniae"  MBio 10, e02622-e02622 (2019).
PubMed: 30696736

Assembly members:

Assembly members:
entity_1, polymer, 126 residues, 14013.403 Da.

Natural source:

Natural source:   Common Name: Streptococcus pneumoniae   Taxonomy ID: 373153   Superkingdom: Bacteria   Kingdom: Streptococcus   Genus/species: pneumoniae not available

Experimental source:

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

Entity Sequences (FASTA):

Entity Sequences (FASTA):
entity_1: GAMATAKLATDIENNVRVVV YIRKDVEDNSQTIEKEGQTV TNNDYHKVYDSLKNMSTVKS VTFSSKEEQYEKLTEIMGDN WKIFEGDANPLYDAYIVEAN APNDVKTIAEDAKKIEGVSE VQDGGA

Data typeCount
13C chemical shifts541
15N chemical shifts134
1H chemical shifts847
T1 relaxation values115
T2 relaxation values242
heteronuclear NOE values121
residual dipolar couplings121

Additional metadata:

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

Entity Assembly IDEntity NameEntity ID
1entity_11

Entities:

Entity 1, entity_1 126 residues - 14013.403 Da.

1   GLYALAMETALATHRALALYSLEUALATHR
2   ASPILEGLUASNASNVALARGVALVALVAL
3   TYRILEARGLYSASPVALGLUASPASNSER
4   GLNTHRILEGLULYSGLUGLYGLNTHRVAL
5   THRASNASNASPTYRHISLYSVALTYRASP
6   SERLEULYSASNMETSERTHRVALLYSSER
7   VALTHRPHESERSERLYSGLUGLUGLNTYR
8   GLULYSLEUTHRGLUILEMETGLYASPASN
9   TRPLYSILEPHEGLUGLYASPALAASNPRO
10   LEUTYRASPALATYRILEVALGLUALAASN
11   ALAPROASNASPVALLYSTHRILEALAGLU
12   ASPALALYSLYSILEGLUGLYVALSERGLU
13   VALGLNASPGLYGLYALA

Samples:

sample_1: FtsX extracellular loop 1, [U-99% 13C; U-99% 15N], 0.7 mM; H2O 90%; D2O, [U-99% 2H], 10%; potassium phosphate 50 mM; sodium chloride 50 mM; DSS 0.2 mM

sample_2: FtsX extracellular loop 1, [U-99% 13C; U-99% 15N], 0.7 mM; D2O, [U-99% 2H], 100%; potassium phosphate 50 mM; sodium chloride 50 mM

sample_3: FtsX extracellular loop 1, [U-99% 13C; U-99% 15N], 0.4 mM; H2O 90%; D2O, [U-99% 2H], 10%; potassium phosphate 50 mM; sodium chloride 50 mM; DSS 0.2 mM; Pf1 phage 20 mg/mL

sample_conditions_1: ionic strength: 100 mM; pH: 7.0; pressure: 1 atm; temperature: 298 K

Experiments:

NameSampleSample stateSample conditions
2D 1H-15N HSQCsample_1isotropicsample_conditions_1
2D 1H-13C HSQC aliphaticsample_2isotropicsample_conditions_1
2D 1H-13C HSQC aromaticsample_2isotropicsample_conditions_1
3D CBCA(CO)NHsample_1isotropicsample_conditions_1
3D C(CO)NHsample_1isotropicsample_conditions_1
3D HNCAsample_1isotropicsample_conditions_1
3D HNCACBsample_1isotropicsample_conditions_1
3D HN(CO)CAsample_1isotropicsample_conditions_1
3D HNCOsample_1isotropicsample_conditions_1
3D H(CCO)NHsample_1isotropicsample_conditions_1
3D HCCH-TOCSYsample_2isotropicsample_conditions_1
3D HCCH-COSYsample_2isotropicsample_conditions_1
3D 1H-15N NOESYsample_1isotropicsample_conditions_1
3D 1H-13C NOESY aliphaticsample_2isotropicsample_conditions_1
3D 1H-13C NOESY aromaticsample_2isotropicsample_conditions_1
2D IPAP 1H-15N HSQCsample_1isotropicsample_conditions_1
2D IPAP 1H-15N HSQCsample_3anisotropicsample_conditions_1
2D HBCBCGCDHEsample_2isotropicsample_conditions_1
2D HBCBCGCDCEHEsample_2isotropicsample_conditions_1
HN hNOEsample_2isotropicsample_conditions_1
pseudo 3D T1sample_2isotropicsample_conditions_1
pseudo 3D T2sample_2isotropicsample_conditions_1
HN CPMGsample_2isotropicsample_conditions_1
HN CPMGsample_2isotropicsample_conditions_1

Software:

X-PLOR NIH, Schwieters, Kuszewski, Tjandra and Clore - refinement

CYANA, Guntert, Mumenthaler and Wuthrich - structure calculation

Analysis, CCPN - chemical shift assignment, peak picking

NMRPipe, Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax - processing

VNMRJ, Varian - collection

TALOS, Cornilescu, Delaglio and Bax - data analysis

SPARKY, Goddard - peak picking

NMR spectrometers:

  • Varian INOVA 600 MHz
  • Varian INOVA 800 MHz

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