BMRB Entry 31244

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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/BMR31244
MolProbity Validation Chart

NMR-STAR file interactive viewer.
NMR-STAR v3 text file.
All files associated with the entry

Title:
NRDJ-1 Intein NMR solution structure
Deposition date:
2025-05-13
Original release date:
2026-05-30
Authors:
Parveen, N.; Ye, X.; Cahill, S.; Muir, T.; Cowburn, D.
Citation:

Citation: Cowburn, D.; Muir, T.; Cahill, S.; Parveen, N.; Ye, X.. "NRDJ-1 Intein NMR solution structure"  .

Assembly members:

Assembly members:
entity_1, polymer, 151 residues, 16938.961 Da.

Natural source:

Natural source:   Common Name: marine metagenome   Taxonomy ID: 408172   Superkingdom: not available   Kingdom: not available   Genus/species: marine metagenome

Experimental source:

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

Entity Sequences (FASTA):

Entity Sequences (FASTA):
entity_1: SGGALVGSSEIITRNYGKTT IKEVVEIFDNDKNIQVLAFN THTDNIEWAPIKAAQLTRPN AELVELEIDTLHGVKTIRCT PDHPVYTKNRGYVRADELTD DDELVVAIMEAKTYIGKLKS RKIVSNEDTYDIQTSTHNFF ANDILVHASEI

Data sets:
Data typeCount
13C chemical shifts627
15N chemical shifts166
1H chemical shifts1098

Additional metadata:

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

Assembly:

Entity Assembly IDEntity NameEntity ID
1unit_11

Entities:

Entity 1, unit_1 151 residues - 16938.961 Da.

1   SERGLYGLYALALEUVALGLYSERSERGLU
2   ILEILETHRARGASNTYRGLYLYSTHRTHR
3   ILELYSGLUVALVALGLUILEPHEASPASN
4   ASPLYSASNILEGLNVALLEUALAPHEASN
5   THRHISTHRASPASNILEGLUTRPALAPRO
6   ILELYSALAALAGLNLEUTHRARGPROASN
7   ALAGLULEUVALGLULEUGLUILEASPTHR
8   LEUHISGLYVALLYSTHRILEARGCYSTHR
9   PROASPHISPROVALTYRTHRLYSASNARG
10   GLYTYRVALARGALAASPGLULEUTHRASP
11   ASPASPGLULEUVALVALALAILEMETGLU
12   ALALYSTHRTYRILEGLYLYSLEULYSSER
13   ARGLYSILEVALSERASNGLUASPTHRTYR
14   ASPILEGLNTHRSERTHRHISASNPHEPHE
15   ALAASNASPILELEUVALHISALASERGLU
16   ILE

Samples:

sample_1: Nrdj1, [U-100% 13C; U-100% 15N], 12 mg/mL

sample_2: Nrdj1, [U-100% 13C; U-100% 15N], 12 mg/mL

sample_conditions_1: ionic strength: 100 mM; pH: 6.8; pressure: 1 atm; temperature: 298 K

Experiments:

NameSampleSample stateSample conditions
2D 1H-15N HSQCsample_1isotropicsample_conditions_1
3D 1H-13C NOESY aliphaticsample_2isotropicsample_conditions_1
3D HCCH-COSYsample_2isotropicsample_conditions_1
3D HCCH-TOCSYsample_2isotropicsample_conditions_1
3D CCH-TOCSYsample_2isotropicsample_conditions_1
3D 1H-15N NOESYsample_1isotropicsample_conditions_1
3D C(CO)NHsample_1isotropicsample_conditions_1
3D H(CCO)NHsample_1isotropicsample_conditions_1
3D HBHA(CO)NHsample_1isotropicsample_conditions_1
3D HNHAsample_1isotropicsample_conditions_1
3D HN(COCA)CBsample_1isotropicsample_conditions_1
3D HNCACBsample_1isotropicsample_conditions_1
3D HN(CO)CAsample_1isotropicsample_conditions_1
3D HNCAsample_1isotropicsample_conditions_1
3D HN(CA)COsample_1isotropicsample_conditions_1
3D HNCOsample_1isotropicsample_conditions_1
2D 1H-13C HSQCsample_2isotropicsample_conditions_1

Software:

TopSpin, Bruker Biospin - collection

ARTINA, Klukowski, P., Riek, R. and Guntert, P. - chemical shift assignment, peak picking, refinement, structure calculation

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

CcpNmr Analysis, CCPN - data analysis

NMR spectrometers:

  • Bruker AVANCE III HD 600 MHz
  • Bruker AVANCE NEO 900 MHz
  • Bruker AVANCE 900 MHz
  • Bruker AVANCE III 700 MHz
  • Bruker AVANCE 800 MHz
  • Bruker AVANCE 800 MHz

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