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BMRB Entry 16656

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PDB ID:
Entry in NMR Restraints Grid
Validation report in NRG-CING
Chem Shift validation: AVS_full, LACS, SPARTA
BMRB Entry DOI: doi:10.13018/BMR16656
MolProbity Validation Chart

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Title: Solution NMR structure of the Q251Q8_DESHY(21-82) protein from Desulfitobacterium Hafniense. Northeast Structural Genomics Consortium Target DhR8C.

Deposition date: 2009-12-23 Original release date: 2010-01-19

Authors: Yang, Yunhuang; Ramelot, Theresa; Cort, John; Wang, Huang; Ciccosanti, Colleen; Foote, Erica; Jiang, Mei; Janjua, Haleema; Acton, Thomas; Xiao, Rong; Everett, John; Montelione, Gaetano; Kennedy, Michael

Citation: Yang, Yunhuang; Ramelot, Theresa; Cort, John; Wang, Huang; Ciccosanti, Colleen; Foote, Erica; Jiang, Mei; Janjua, Haleema; Acton, Thomas; Xiao, Rong; Everett, John; Montelione, Gaetano; Kennedy, Michael. "Solution NMR structure of the Q251Q8_DESHY(21-82) protein from Desulfitobacterium Hafniense. Northeast Structural Genomics Consortium Target DhR8C."  Not known ., .-..

Assembly members:
Q251Q8_DESHY, polymer, 71 residues, 13583.6 Da.

Natural source:   Common Name: D. hafniense   Taxonomy ID: 49338   Superkingdom: Bacteria   Kingdom: not available   Genus/species: Desulfitobacterium Hafniense

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

Entity Sequences (FASTA):
Q251Q8_DESHY: MDNRQFLSLTGVSKVQSFDP KEILLETIQGVLSIKGEKLG IKHLDLKAGQVEVEGLIDAL VYPLEHHHHHH

Data typeCount
13C chemical shifts289
15N chemical shifts69
1H chemical shifts482

Additional metadata:

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

Entity Assembly IDEntity NameEntity ID
1entity, chain 11
2entity, chain 21

Entities:

Entity 1, entity, chain 1 71 residues - 13583.6 Da.

residues 21-82 of Q251Q8_DESHY(21-82) protein from Desulfitobacterium Hafniense, preceded by non-native N-terminal Met and followed by 8 non-native C-terminal residues (LEHHHHHH)

1   METASPASNARGGLNPHELEUSERLEUTHR
2   GLYVALSERLYSVALGLNSERPHEASPPRO
3   LYSGLUILELEULEUGLUTHRILEGLNGLY
4   VALLEUSERILELYSGLYGLULYSLEUGLY
5   ILELYSHISLEUASPLEULYSALAGLYGLN
6   VALGLUVALGLUGLYLEUILEASPALALEU
7   VALTYRPROLEUGLUHISHISHISHISHIS
8   HIS

Samples:

NC_sample: Q251Q8_DESHY(21-82) protein from Desulfitobacterium Hafniense, [U-100% 13C; U-100% 15N], 1.0 ± 0.1 mM; ammonium acetate 20 ± 1 mM; sodium chloride 200 ± 10 mM; calcium chloride 5 ± 0.2 mM; DTT 10 ± 0.5 mM; sodium azide 0.02 ± 0.001 %; H2O 90%; D2O 10%

NC5_sample: Q251Q8_DESHY(21-82) protein from Desulfitobacterium Hafniense, [U-5% 13C; U-100% 15N], 1 ± 0.09 mM; ammonium acetate 20 ± 1 mM; sodium chloride 200 ± 10 mM; calcium chloride 5 ± 0.2 mM; DTT 10 ± 0.5 mM; sodium azide 0.02 ± 0.001 %; H2O 90%; D2O 10%

NC_sample_in_D2O: Q251Q8_DESHY(21-82) protein from Desulfitobacterium Hafniense, [U-100% 13C; U-100% 15N], 1.0 ± 0.1 mM; ammonium acetate 20 ± 1 mM; sodium chloride 200 ± 10 mM; calcium chloride 5 ± 0.2 mM; DTT 10 ± 0.5 mM; sodium azide 0.02 ± 0.001 %; D2O 100%

NC50_sample: Q251Q8_DESHY(21-82) protein from Desulfitobacterium Hafniense, [U-100% 13C; U-100% 15N], 0.5 ± 0.1 mM; Q251Q8_DESHY(21-82) protein from Desulfitobacterium Hafniense 0.5 ± 0.1 mM; ammonium acetate 20 ± 1 mM; sodium chloride 200 ± 10 mM; calcium chloride 5 ± 0.2 mM; DTT 10 ± 0.5 mM; sodium azide 0.02 ± 0.001 %; H2O 90%; D2O 10%

sample_conditions_1: ionic strength: 0.2 M; pH: 4.5; pressure: 1 atm; temperature: 293 K

Experiments:

NameSampleSample stateSample conditions
2D 1H-15N HSQCNC_sampleisotropicsample_conditions_1
2D 1H-13C HSQCNC_sampleisotropicsample_conditions_1
2D 1H-13C HSQC_CTNC5_sampleisotropicsample_conditions_1
3D 1H-15N NOESYNC_sampleisotropicsample_conditions_1
3D 1H-13C NOESYNC_sampleisotropicsample_conditions_1
3D HNCONC_sampleisotropicsample_conditions_1
3D HNCANC_sampleisotropicsample_conditions_1
3D HNCACBNC_sampleisotropicsample_conditions_1
3D CBCA(CO)NHNC_sampleisotropicsample_conditions_1
3D HN(CO)CANC_sampleisotropicsample_conditions_1
3D HBHA(CO)NHNC_sampleisotropicsample_conditions_1
3D H(CCO)NHNC_sampleisotropicsample_conditions_1
3D C(CO)NHNC_sampleisotropicsample_conditions_1
3D HCCH-TOCSYNC_sampleisotropicsample_conditions_1
3D HCCH-COSYNC_sampleisotropicsample_conditions_1
3D (H)CCH-TOCSYNC_sample_in_D2Oisotropicsample_conditions_1
4D CC NOESYNC_sample_in_D2Oisotropicsample_conditions_1
3D edited/filtered CnoesyNC50_sampleisotropicsample_conditions_1
2D 1H-15N HSQC_HistidineNC_sampleisotropicsample_conditions_1
2D 1H-15N HSQC_swN150ppmNC_sampleisotropicsample_conditions_1

Software:

NMRPipe v2008, Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax - processing

VNMR v6.1C, Varian - collection

TOPSPIN v2.1.3, Bruker Biospin - collection

AutoStruct v2.2.1, Huang, Tejero, Powers and Montelione - data analysis

X-PLOR NIH v2.20, Schwieters, Kuszewski, Tjandra and Clore - structure solution

CNS v1.2, Brunger, Adams, Clore, Gros, Nilges and Read - refinement

SPARKY v3.113, Goddard - data analysis

PSVS v1.4, Bhattacharya and Montelione - refinement

AutoAssign v2.30, Zimmerman, Moseley, Kulikowski and Montelione - chemical shift assignment

PDBStat v5.1, (PdbStat)-Roberto Tejero and Gaetano T. Montelione - structure solution

NMR spectrometers:

  • Varian INOVA 600 MHz
  • Bruker AvanceIII 850 MHz

Related Database Links:

BMRB 16961
PDB
DBJ BAE81984
EMBL CDX00176
GB ACL18206 EHL08222
REF WP_015942592

Download simulated HSQC data in one of the following formats:
CSV: Backbone or all simulated shifts
SPARKY: Backbone or all simulated shifts