BMRB

Biological Magnetic Resonance Data Bank


A Repository for Data from NMR Spectroscopy on Proteins, Peptides, Nucleic Acids, and other Biomolecules 		Member of WWPDB

BMRB Entry 11017

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PDB ID:
Entry in NMR Restraints Grid
Validation report in NRG-CING
Chem Shift validation: AVS_anomalous, AVS_full, LACS, SPARTA
BMRB Entry DOI: doi:10.13018/BMR11017
MolProbity Validation Chart

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Title: NMR solution structure of TnpE protein from Shigella flexneri. Northeast Structural Genomics Target SfR125.

Deposition date: 2007-12-07 Original release date: 2008-03-24

Authors: Ramelot, Theresa; Cort, John; Semesi, Anthony; Garcia, M; Yee, Adelinda; Arrowsmith, Cheryl; Kennedy, Michael

Citation: Ramelot, Theresa; Cort, John; Semesi, Anthony; Garcia, M; Yee, Adelinda; Arrowsmith, Cheryl; Kennedy, Michael. "NMR solution structure of TnpE protein from Shigella flexneri. Northeast Structural Genomics Target SfR125."  . ., .-..

Assembly members:
TnpE, polymer, 108 residues, 12666.427 Da.

Natural source:   Common Name: Shigella flexneri   Taxonomy ID: 623   Superkingdom: Bacteria   Kingdom: not available   Genus/species: Shigella flexneri

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

Entity Sequences (FASTA):
TnpE: MTKNTRFSPEVRQRAVRMVL ESQGEYDSQWATICSIAPKI GCTPETLRVWVRQHERDTGG DDGGLTTAERQRLKEPEREN RELRRSNDILRLASAYFAKA EFDRLWKK

Data typeCount
13C chemical shifts386
15N chemical shifts94
1H chemical shifts606

Time Domain Data

Additional metadata:

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

Entity Assembly IDEntity NameEntity ID
1TnpE1

Entities:

Entity 1, TnpE 108 residues - 12666.427 Da.

1   METTHRLYSASNTHRARGPHESERPROGLU
2   VALARGGLNARGALAVALARGMETVALLEU
3   GLUSERGLNGLYGLUTYRASPSERGLNTRP
4   ALATHRILECYSSERILEALAPROLYSILE
5   GLYCYSTHRPROGLUTHRLEUARGVALTRP
6   VALARGGLNHISGLUARGASPTHRGLYGLY
7   ASPASPGLYGLYLEUTHRTHRALAGLUARG
8   GLNARGLEULYSGLUPROGLUARGGLUASN
9   ARGGLULEUARGARGSERASNASPILELEU
10   ARGLEUALASERALATYRPHEALALYSALA
11   GLUPHEASPARGLEUTRPLYSLYS

Samples:

CN_sample: TnpE, [U-100% 13C; U-100% 15N], 1 ± 0.1 mM; TRIS 10 ± 1 mM; sodium chloride 500 ± 50 mM; DTT 10 ± 1 mM; Zn+2 10 ± 1 uM; sodium azide 0.01 ± 0.01 %; benzamidine 1 ± 0.1 mM; H2O 90%; D2O 10%

NC7_sample: TnpE, [U-7% 13C; U-100% 15N], 1 ± 0.1 mM; TRIS 10 ± 1 mM; sodium chloride 500 ± 50 mM; DTT 10 ± 1 mM; Zn+2 10 ± 1 uM; sodium azide 0.01 ± 0.01 %; benzamidine 1 ± 0.1 mM; H2O 90%; D2O 10%

sample_conditions_1: ionic strength: 0.5 M; pH: 7.7; pressure: 1 atm; temperature: 293 K

Experiments:

NameSampleSample stateSample conditions
2D 1H-15N HSQCCN_sampleisotropicsample_conditions_1
2D 1H-13C HSQC (aliph)CN_sampleisotropicsample_conditions_1
3D HNCACBCN_sampleisotropicsample_conditions_1
3D CBCA(CO)NHCN_sampleisotropicsample_conditions_1
3D HNCOCN_sampleisotropicsample_conditions_1
3D HBHA(CO)NHCN_sampleisotropicsample_conditions_1
3D C(CO)NHCN_sampleisotropicsample_conditions_1
3D HCCH-TOCSYCN_sampleisotropicsample_conditions_1
3D (H)CCH-TOCSYCN_sampleisotropicsample_conditions_1
2D 1H-15N HSQCCN_sampleisotropicsample_conditions_1
3D 1H-15N NOESYCN_sampleisotropicsample_conditions_1
3D 1H-13C NOESY aliphCN_sampleisotropicsample_conditions_1
3D 1H-13C NOESY aromCN_sampleisotropicsample_conditions_1
3D HCCH-COSYCN_sampleisotropicsample_conditions_1
2D 1H-13C HSQCCN_sampleisotropicsample_conditions_1
2D 1H-15N HSQCNC7_sampleisotropicsample_conditions_1
2D 1H-13C HSQCNC7_sampleisotropicsample_conditions_1
2D 1H-13C HSQC (arom ct)CN_sampleisotropicsample_conditions_1

Software:

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

VNMR v6.1C, Varian - collection

AutoStruct v2.1.1, Huang, Tejero, Powers and Montelione - data analysis

X-PLOR NIH v2.15.0, Schwieters, Kuszewski, Tjandra and Clore - structure solution

CNS v1.1, Brunger, Adams, Clore, Gros, Nilges and Read - refinement

SPARKY v3.1, Goddard - data analysis

NMR spectrometers:

  • Varian INOVA 600 MHz
  • Varian INOVA 750 MHz

Related Database Links:

SWS Q99Q67
UNP Q99Q67_SHIFL
PDB
DBJ BAI57971 BAN82908 BAN82936
EMBL CAR16451 CAR16627 CAR18772 CAR19494 CAR19546
GB AAC44574 AAD44738 AAF09023 AAK18356 AAK18368
REF NP_085200 NP_085212 NP_085224 NP_085240 NP_085247

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