BMRB Entry 31103

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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/BMR31103
MolProbity Validation Chart

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Title:
Solution structure for a putative Type I site-specific deoxyribonuclease from Neisseria gonorrhoeae (NCCP11945). Seattle Structural Genomics Center for Infectious Disease target NegoA.19201.a
Deposition date:
2023-08-27
Original release date:
2023-10-07
Authors:
Buchko, G.; Seattle Structural Genomics Center for Infectious Disease (SSGCID), .
Citation:

Citation: Buchko, G.; van Voorhis, W.; Myler, P.. "Structural characterization of a putative Type I site-specific deoxyribonuclease from Neisseria gonorrhoeae (NCCP11945)."  .

Assembly members:

Assembly members:
entity_1, polymer, 115 residues, 14149.816 Da.

Natural source:

Natural source:   Common Name: Neisseria gonorrhoeae   Taxonomy ID: 521006   Superkingdom: Bacteria   Kingdom: not available   Genus/species: Neisseria gonorrhoeae

Experimental source:

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

Entity Sequences (FASTA):

Entity Sequences (FASTA):
entity_1: MAHHHHHHMFLDDVNVFLDD LNTNPITDEWYMSNFADKHI KILESYEAFDILKQFVDYMI EEHDEKSEYEIMEILRQLKY QADTNEKFYTNTQKQKIVEL YKQEISQDILNEIFR

Data sets:
Data typeCount
13C chemical shifts418
15N chemical shifts97
1H chemical shifts646

Additional metadata:

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

Entity Assembly IDEntity NameEntity ID
1unit_11

Entities:

Entity 1, unit_1 115 residues - 14149.816 Da.

1   METALAHISHISHISHISHISHISMETPHE
2   LEUASPASPVALASNVALPHELEUASPASP
3   LEUASNTHRASNPROILETHRASPGLUTRP
4   TYRMETSERASNPHEALAASPLYSHISILE
5   LYSILELEUGLUSERTYRGLUALAPHEASP
6   ILELEULYSGLNPHEVALASPTYRMETILE
7   GLUGLUHISASPGLULYSSERGLUTYRGLU
8   ILEMETGLUILELEUARGGLNLEULYSTYR
9   GLNALAASPTHRASNGLULYSPHETYRTHR
10   ASNTHRGLNLYSGLNLYSILEVALGLULEU
11   TYRLYSGLNGLUILESERGLNASPILELEU
12   ASNGLUILEPHEARG

Samples:

sample_1: N1, [U-99% 13C; U-99% 15N], 0.8 ± 0.2 mM; sodium chloride 100 ± 2 mM; TRIS 20 ± 0.2 mM; DTT 1 ± 0.1 mM

sample_2: N1, [U-99% 15N], 0.8 ± 0.2 mM; sodium chloride 100 ± 2 mM; TRIS 20 ± 0.2 mM; DTT 1 ± 0.1 mM

sample_3: N1, [U-10% 13C; U-99% 15N], 0.5 ± 0.1 mM; sodium chloride 100 ± 2 mM; TRIS 20 ± 0.2 mM; DTT 1 ± 0.1 mM

sample_conditions_1: ionic strength: 120 mM; pH: 7; pressure: 1 atm; temperature: 293 K

Experiments:

NameSampleSample stateSample conditions
2D 1H-13C HSQCsample_1anisotropicsample_conditions_1
2D 1H-13C HSQC aliphaticsample_1anisotropicsample_conditions_1
2D 1H-13C HSQC aromaticsample_1anisotropicsample_conditions_1
2D 1H-15N HSQCsample_1anisotropicsample_conditions_1
2D 1H-15N HSQCsample_2anisotropicsample_conditions_1
3D HNCOsample_1anisotropicsample_conditions_1
3D HCCH-TOCSYsample_1anisotropicsample_conditions_1
3D HNCAsample_1anisotropicsample_conditions_1
3D C(CO)NHsample_1anisotropicsample_conditions_1
3D CBCA(CO)NHsample_1anisotropicsample_conditions_1
3D CBCA(CO)NHsample_1anisotropicsample_conditions_1
3D 1H-15N NOESYsample_1anisotropicsample_conditions_1
3D 1H-13C NOESY aromaticsample_1anisotropicsample_conditions_1
3D 1H-13C NOESY aliphaticsample_1anisotropicsample_conditions_1
2D 1H-13C HSQCsample_3anisotropicsample_conditions_1

Software:

Felix v2017, Accelrys Software Inc. - processing

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

CNS, Brunger, Adams, Clore, Gros, Nilges and Read - refinement

PSVS v1.5, Bhattacharya and Montelione - data analysis

TALOS+, Cornilescu, Delaglio and Bax - data analysis

Poky, Manthey, Tonelli, Clos II, Rahimi, Markley, Lee - data analysis

NMR spectrometers:

  • Agilent VNMRS 600 MHz
  • Bruker AVANCE III 700 MHz

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