BMRB Entry 34172

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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/BMR34172
MolProbity Validation Chart

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Title:
NMR structure of the complex formed by an engineered region 2 of sigmaE in complex with GTAAAA
Deposition date:
2017-08-15
Original release date:
2018-06-25
Authors:
Campagne, S.; Vorholt, J.; Allain, F.
Citation:

Citation: Campagne, S.; Vorholt, J.; Allain, F.; Campagne, S.; Marsh, M.; Capitani, G.; Vorholt, J.; Allain, F.. "Engineered promoter selectivity of an ECF sigma factor"  J. Mol. Biol. ., .-..

Assembly members:

Assembly members:
entity_1, polymer, 95 residues, 10990.592 Da.
entity_2, polymer, 6 residues, 1761.288 Da.

Natural source:

Natural source:   Common Name: E. coli   Taxonomy ID: 83333   Superkingdom: Bacteria   Kingdom: not available   Genus/species: Bacillus subtilis

Experimental source:

Experimental source:   Production method: recombinant technology   Host organism: Escherichia coli BL21(DE3)

Entity Sequences (FASTA):

Entity Sequences (FASTA):
entity_1: MSEQLTDQVLVERVQKGDQK AFNLLVVRYQHKVASLVSRY VPSGDVPDVVQEAFIKAYRA LDSFDINRKFSTWLYRIAVN TAKNYLVAQGRRLEL
entity_2: XTAAAA

Data sets:
Data typeCount
13C chemical shifts405
15N chemical shifts102
1H chemical shifts749

Additional metadata:

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

Assembly:

Entity Assembly IDEntity NameEntity ID
1entity_11
2entity_22

Entities:

Entity 1, entity_1 95 residues - 10990.592 Da.

1   METSERGLUGLNLEUTHRASPGLNVALLEU
2   VALGLUARGVALGLNLYSGLYASPGLNLYS
3   ALAPHEASNLEULEUVALVALARGTYRGLN
4   HISLYSVALALASERLEUVALSERARGTYR
5   VALPROSERGLYASPVALPROASPVALVAL
6   GLNGLUALAPHEILELYSALATYRARGALA
7   LEUASPSERPHEASPILEASNARGLYSPHE
8   SERTHRTRPLEUTYRARGILEALAVALASN
9   THRALALYSASNTYRLEUVALALAGLNGLY
10   ARGARGLEUGLULEU

Entity 2, entity_2 6 residues - 1761.288 Da.

1   GNGDTDADADADA

Samples:

sample_1: DNA (5'-D(*GP*TP*AP*AP*AP*A)-3') 1 mM; engineered region 2 of sigmaE, [U-99% 13C; U-99% 15N], 1 mM; sodium chloride 50 mM; sodium phosphate 10 mM

sample_2: DNA (5'-D(*GP*TP*AP*AP*AP*A)-3') 1 mM; engineered region 2 of sigmaE, [U-99% 13C; U-99% 15N], 1 mM; sodium chloride 50 mM; sodium phosphate 10 mM

sample_conditions_1: ionic strength: 60 mM; pH: 6.5; pressure: 1 atm; temperature: 303 K

Experiments:

NameSampleSample stateSample conditions
3D HNCACBsample_1isotropicsample_conditions_1
3D CBCA(CO)NHsample_1isotropicsample_conditions_1
3D HNCOsample_1isotropicsample_conditions_1
2D 1H-15N HSQCsample_1isotropicsample_conditions_1
2D 1H-13C HSQC aliphaticsample_1isotropicsample_conditions_1
2D 1H-1H NOESY f2fsample_2isotropicsample_conditions_1
3D C(CO)NHsample_1isotropicsample_conditions_1
3D H(CCO)NHsample_1isotropicsample_conditions_1
3D 1H-15N NOESYsample_1isotropicsample_conditions_1
3D 1H-13C NOESY aromaticsample_1isotropicsample_conditions_1
3D 1H-13C NOESY aliphaticsample_1isotropicsample_conditions_1
2D 1H-13C HSQC aromaticsample_1isotropicsample_conditions_1
2D 1H-1H NOESY f1ff2fsample_2isotropicsample_conditions_1

Software:

AMBER, Case, Darden, Cheatham III, Simmerling, Wang, Duke, Luo, ... and Kollman - refinement

CANDID, Herrmann, Guntert and Wuthrich - peak picking

CARA, Keller and Wuthrich - chemical shift assignment

CYANA, Guntert, Mumenthaler and Wuthrich - structure calculation

TOPSPIN, Bruker Biospin - collection

NMR spectrometers:

  • Bruker AvanceIII 900 MHz
  • Bruker AvanceIII 700 MHz

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