BMRB Entry 30139

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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/BMR30139
MolProbity Validation Chart

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NMR-STAR v3 text file.
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Title:
Solution structure of the catalytic domain of zoocin A
Deposition date:
2016-07-15
Original release date:
2016-10-24
Authors:
Timkovich, R.; Xing, M.; Simmonds, R.
Citation:

Citation: Xing, M.; Simmonds, R.; Timkovich, R.. "Solution Structure of the Cys74 to Ala74 Mutant of the Recombinant Catalytic Domain of Zoocin A."  Proteins 85, 177-181 (2017).
PubMed: 27699884

Assembly members:

Assembly members:
entity_1, polymer, 159 residues, 16853.678 Da.
entity_ZN, non-polymer, 65.409 Da.
entity_UNL, non-polymer, 0.000 Da.

Natural source:

Natural source:   Common Name: Streptococcus equi   Taxonomy ID: 40041   Superkingdom: Bacteria   Kingdom: not available   Genus/species: Streptococcus equi

Experimental source:

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

Entity Sequences (FASTA):

Entity Sequences (FASTA):
entity_1: MRGSHHHHHHGSATYTRPLD TGNITTGFNGYPGHVGVDYA VPVGTPVRAVANGTVKFAGN GANHPWMLWMAGNAVLIQHA DGMHTGYAHLSKISVSTDST VKQGQIIGYTGATGQVTGPH LHFEMLPANPNWQNGFSGRI DPTGYIANAPVFNGTTPTE

Data sets:
Data typeCount
13C chemical shifts575
15N chemical shifts160
1H chemical shifts896

Additional metadata:

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

Assembly:

Entity Assembly IDEntity NameEntity ID
1entity_11
2ZINC ION2
3Unknown ligand3

Entities:

Entity 1, entity_1 159 residues - 16853.678 Da.

1   METARGGLYSERHISHISHISHISHISHIS
2   GLYSERALATHRTYRTHRARGPROLEUASP
3   THRGLYASNILETHRTHRGLYPHEASNGLY
4   TYRPROGLYHISVALGLYVALASPTYRALA
5   VALPROVALGLYTHRPROVALARGALAVAL
6   ALAASNGLYTHRVALLYSPHEALAGLYASN
7   GLYALAASNHISPROTRPMETLEUTRPMET
8   ALAGLYASNALAVALLEUILEGLNHISALA
9   ASPGLYMETHISTHRGLYTYRALAHISLEU
10   SERLYSILESERVALSERTHRASPSERTHR
11   VALLYSGLNGLYGLNILEILEGLYTYRTHR
12   GLYALATHRGLYGLNVALTHRGLYPROHIS
13   LEUHISPHEGLUMETLEUPROALAASNPRO
14   ASNTRPGLNASNGLYPHESERGLYARGILE
15   ASPPROTHRGLYTYRILEALAASNALAPRO
16   VALPHEASNGLYTHRTHRPROTHRGLU

Entity 2, ZINC ION - Zn - 65.409 Da.

1   ZN

Entity 3, Unknown ligand - 0.000 Da.

1   UNL

Samples:

sample_1: Protein, [U-95% 13C; U-90% 15N], 1.1 mM; potassium phosphate 10 mM; sodium azide 0.1 mM

sample_2: potassium phosphate 10 mM; protein, [U-95% 13C; U-90% 15N], 0.5 mM; sodium azide 0.1 mM

sample_3: potassium phosphate 10 mM; protein, [U-90% 15N], 1.0 mM; sodium azide 0.1 mM

sample_conditions_1: ionic strength: 0.02 M; pH: 5.6; pressure: 1.0 atm; temperature: 297 K

sample_conditions_2: ionic strength: 0.02 M; pH: 5.6; pressure: 1 atm; temperature: 297 K

sample_conditions_3: ionic strength: 0.02 M; pH: 5.6; pressure: 1 atm; temperature: 297 K

Experiments:

NameSampleSample stateSample conditions
2D 1H-15N HSQCsample_1isotropicsample_conditions_1
3D HNCOsample_1isotropicsample_conditions_1
3D HNCAsample_1isotropicsample_conditions_1
3D HNCACBsample_1isotropicsample_conditions_1
3D HN(CO)CAsample_1isotropicsample_conditions_1
3D HCCH-TOCSYsample_1isotropicsample_conditions_1
3D HNHAsample_1isotropicsample_conditions_1
3D 1H-15N NOESYsample_1isotropicsample_conditions_1
3D 1H-13C NOESYsample_1isotropicsample_conditions_1
3D CCC-TOCSYsample_1isotropicsample_conditions_1
3D HCC-TOCSYsample_1isotropicsample_conditions_1
2D 1H-15N HSQCsample_2isotropicsample_conditions_2
3D HNCOsample_2isotropicsample_conditions_2
3D HNCAsample_2isotropicsample_conditions_2
3D HNCACBsample_2isotropicsample_conditions_2
3D HN(CO)CAsample_2isotropicsample_conditions_2
3D HCCH-TOCSYsample_2isotropicsample_conditions_2
3D HNHAsample_2isotropicsample_conditions_2
3D 1H-15N NOESYsample_2isotropicsample_conditions_2
3D 1H-13C NOESYsample_2isotropicsample_conditions_2
3D CCC-TOCSYsample_2isotropicsample_conditions_2
3D HCC-TOCSYsample_2isotropicsample_conditions_2
2D 1H-15N HSQCsample_3isotropicsample_conditions_3
3D 1H-15N NOESYsample_3isotropicsample_conditions_3
3D HN(CA)COsample_1isotropicsample_conditions_1
3D HN(CA)COsample_2isotropicsample_conditions_2

Software:

CNS v1.3, BRUNGER, ADAMS, CLORE, GROS, NILGES AND READ - refinement, structure solution

DEEPVIEW/SWISS-PDB VIEWER - structure solution

NMRDRAW - structure solution

NMRPIPE - structure solution

NMRVIEW - structure solution

PROCHECKNMR - structure solution

TALOS+ - structure solution

TOPSPIN v1.2 - structure solution

NMR spectrometers:

  • Bruker Avance 600 MHz

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