BMRB Entry 30821

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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/BMR30821
MolProbity Validation Chart

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Title:
Solution Structure of the R2ab Repeat Domain from Staph. epidermidis Autolysin (AtlE)
Deposition date:
2020-12-01
Original release date:
2021-12-03
Authors:
Yadav, R.; Perera, Y.; Fitzkee, N.
Citation:

Citation: Perera, Y.; Yadav, R.; South, T.; McConnell, K.; Fitzkee, N.. "Solution Structure of the R2ab Repeat Domain from Staph. epidermidis Autolysin (AtlE)"  .

Assembly members:

Assembly members:
entity_1, polymer, 152 residues, 16739.672 Da.

Natural source:

Natural source:   Common Name: Staphylococcus epidermidis   Taxonomy ID: 1282   Superkingdom: Bacteria   Kingdom: not available   Genus/species: Staphylococcus epidermidis

Experimental source:

Experimental source:   Production method: recombinant technology   Host organism: Escherichia coli BL21(DE3)   Vector: pET15b

Entity Sequences (FASTA):

Entity Sequences (FASTA):
entity_1: NNQLTVTNNSGVAQINAKNS GLYTTVYDTKGKTTNQIQRT LSVTKAATLGDKKFYLVGDY NTGTNYGWVKQDEVIYNTAK SPVKINQTYNVKPGVKLHTV PWGTYNQVAGTVSGKGDQTF KATKQQQIDKATYLYGTVNG KSGWISKYYLTA

Data typeCount
13C chemical shifts598
15N chemical shifts141
1H chemical shifts894

Additional metadata:

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

Entity Assembly IDEntity NameEntity ID
1unit_11

Entities:

Entity 1, unit_1 152 residues - 16739.672 Da.

1   ASNASNGLNLEUTHRVALTHRASNASNSER
2   GLYVALALAGLNILEASNALALYSASNSER
3   GLYLEUTYRTHRTHRVALTYRASPTHRLYS
4   GLYLYSTHRTHRASNGLNILEGLNARGTHR
5   LEUSERVALTHRLYSALAALATHRLEUGLY
6   ASPLYSLYSPHETYRLEUVALGLYASPTYR
7   ASNTHRGLYTHRASNTYRGLYTRPVALLYS
8   GLNASPGLUVALILETYRASNTHRALALYS
9   SERPROVALLYSILEASNGLNTHRTYRASN
10   VALLYSPROGLYVALLYSLEUHISTHRVAL
11   PROTRPGLYTHRTYRASNGLNVALALAGLY
12   THRVALSERGLYLYSGLYASPGLNTHRPHE
13   LYSALATHRLYSGLNGLNGLNILEASPLYS
14   ALATHRTYRLEUTYRGLYTHRVALASNGLY
15   LYSSERGLYTRPILESERLYSTYRTYRLEU
16   THRALA

Samples:

sample_1: Autolysin repeat domain (R2ab), [U-15N], 0.5 mM; sodium phosphate 20 mM; sodium chloride 50 mM; sodium azide 0.02 % w/v

sample_2: Autolysin repeat domain (R2ab), [U-15N; U-13C], 0.5 mM; sodium phosphate 20 mM; sodium chloride 50 mM; sodium azide 0.02 % w/v

sample_3: Autolysin repeat domain (R2ab), [U-15N; U-13C], 0.5 mM; sodium phosphate 20 mM; sodium chloride 50 mM; sodium azide 0.02 % w/v

sample_conditions_1: ionic strength: 50 mM; pH: 6.5; pressure: 1 atm; temperature: 298 K

Experiments:

NameSampleSample stateSample conditions
2D 1H-15N HSQCsample_1isotropicsample_conditions_1
3D HNCACBsample_2isotropicsample_conditions_1
3D CBCA(CO)NHsample_2isotropicsample_conditions_1
3D HNCAsample_2isotropicsample_conditions_1
3D HN(CO)CAsample_2isotropicsample_conditions_1
3D HNCOsample_2isotropicsample_conditions_1
3D HBHA(CO)NHsample_2isotropicsample_conditions_1
3D H(CCCO)NHsample_2isotropicsample_conditions_1
3D (H)C(CCO)NHsample_2isotropicsample_conditions_1
3D 1H-15N NOESYsample_2isotropicsample_conditions_1
2D 1H-13C HSQC aliphaticsample_3isotropicsample_conditions_1
2D 1H-13C HSQC aromaticsample_3isotropicsample_conditions_1
3D 1H-13C NOESY aliphaticsample_3isotropicsample_conditions_1
3D 1H-13C NOESY aromaticsample_3isotropicsample_conditions_1

Software:

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

CARA v1.9v1, Keller and Wuthrich - chemical shift assignment, peak picking

CYANA v2.1, Guntert, Mumenthaler and Wuthrich - structure calculation

CNS v1.3, Brunger, Adams, Clore, Gros, Nilges and Read - refinement

NMR spectrometers:

  • Bruker AVANCE III 600 MHz
  • Bruker AVANCE III HD 850 MHz

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