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BMRB Entry 19327

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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/BMR19327
MolProbity Validation Chart

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Title: Solution NMR Structure of yahO protein from Salmonella typhimurium, Northeast Structural Genomics Consortium (NESG) Target StR106

Deposition date: 2013-06-27 Original release date: 2013-08-26

Authors: Eletsky, Alexander; Zhang, Qi; Liu, Gaohua; Wang, Huang; Nwosu, Chioma; Cunningham, Kellie; Ma, Li-Chung; Xiao, Rong; Liu, Jinfeng; Baran, Michael; Swapna, G.V.T.; Acton, Thomas; Rost, Burkhard; Montelione, Gaetano; Szyperski, Thomas

Citation: Eletsky, Alexander; Zhang, Qi; Liu, Gaohua; Wang, Huang; Nwosu, Chioma; Cunningham, Kellie; Ma, Li-Chung; Xiao, Rong; Liu, Jinfeng; Baran, Michael; Swapna, G.V.T.; Acton, Thomas; Rost, Burkhard; Montelione, Gaetano; Szyperski, Thomas. "Solution NMR Structure of yahO protein from Salmonella typhimurium"  To be published ., .-..

Assembly members:
StR106, polymer, 78 residues, 8744.936 Da.

Natural source:   Common Name: Salmonella typhimurium   Taxonomy ID: 99287   Superkingdom: Bacteria   Kingdom: not available   Genus/species: Salmonella typhimurium

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

Entity Sequences (FASTA):
StR106: AEIMKKTDFDKVASEYTKIG TISTTGEMSPLDAREDLIKK ADEKGADVVVLTSGQTENKI HGTADIYKKKLEHHHHHH

Data sets:
Data typeCount
13C chemical shifts252
15N chemical shifts75
1H chemical shifts519

Additional metadata:

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

Entity Assembly IDEntity NameEntity ID
1yahO protein1

Entities:

Entity 1, yahO protein 78 residues - 8744.936 Da.

Residues 92-99 represent a non-native affinity purification tag

1   ALAGLUILEMETLYSLYSTHRASPPHEASP
2   LYSVALALASERGLUTYRTHRLYSILEGLY
3   THRILESERTHRTHRGLYGLUMETSERPRO
4   LEUASPALAARGGLUASPLEUILELYSLYS
5   ALAASPGLULYSGLYALAASPVALVALVAL
6   LEUTHRSERGLYGLNTHRGLUASNLYSILE
7   HISGLYTHRALAASPILETYRLYSLYSLYS
8   LEUGLUHISHISHISHISHISHIS

Samples:

NC: StR106, [U-100% 13C; U-100% 15N], 1.1 mM; NaN3 0.02%; DTT 10 mM; calcium chloride 5 mM; sodium chloride 100 mM; ammonium acetate 20 mM; DSS 50 uM; H2O 90%; D2O 10%

NC5: StR106, [5% 13C; U-100% 15N], 1 mM; NaN3 0.02%; DTT 10 mM; calcium chloride 5 mM; sodium chloride 100 mM; ammonium acetate 20 mM; DSS 50 uM; H2O 90%; D2O 10%

NC_D2O: StR106, [U-100% 13C; U-100% 15N], 0.3 mM; NaN3 0.02%; DTT 10 mM; calcium chloride 5 mM; sodium chloride 100 mM; ammonium acetate 20 mM; DSS 50 uM; D2O 100%

sample_conditions_1: pH: 4.5; pressure: 1 atm; temperature: 298 K

Experiments:

NameSampleSample stateSample conditions
2D 1H-15N HSQCNCisotropicsample_conditions_1
2D 1H-13C HSQC aliphaticNCisotropicsample_conditions_1
3D HNCONCisotropicsample_conditions_1
(4,3)D GFT CABCA(CO)NHNNCisotropicsample_conditions_1
(4,3)D GFT HNHNCABCANCisotropicsample_conditions_1
(4,3)D GFT HABCAB(CO)NHNNCisotropicsample_conditions_1
3D 1H-15N,13C NOESYNCisotropicsample_conditions_1
(4,3)D GFT HCCH-COSY aliphaticNCisotropicsample_conditions_1
3D (H)CCH-COSY aromaticNCisotropicsample_conditions_1
3D (H)CCH-TOCSY aliphaticNCisotropicsample_conditions_1
2D 1H-13C HSQC aromaticNCisotropicsample_conditions_1
2D 1H-13C HSQC methylNC5isotropicsample_conditions_1
2D 1H-15N HSQCNC_D2Oisotropicsample_conditions_1

Software:

CNS v1.3, Brunger, Adams, Clore, Gros, Nilges and Read - refinement

CYANA v3.0, Guntert, Mumenthaler and Wuthrich - refinement, geometry optimization, structure solution

AS-DP v1.0, Huang, Tejero, Powers and Montelione - structure calculation, refinement

XEASY v1.3.13, Bartels et al., Keller and Wuthrich - data analysis, data analysis,peak picking,chemical shift assignment

VNMRJ v2.2D, Varian - collection

TALOS+, Shen, Cornilescu, Delaglio and Bax - geometry optimization

PSVS v1.4, Bhattacharya, Montelione - structure validation

XEASY v1.3.13, Bartels et al., Keller and Wuthrich - data analysis, data analysis,peak picking,chemical shift assignment

NMRPipe v2.3, Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax - processing

PROSA v6.4, Guntert - processing

DYANA v1.5, Guntert, Braun and Wuthrich - data analysis

UBNMR v1.0, Shen - data analysis

NMR spectrometers:

  • Varian INOVA 750 MHz

Related Database Links:

UNP Q7CR49
PDB
DBJ BAJ35371 BAP06126
EMBL CAC12674 CAD08821 CAR31935 CAR36277 CAR60410
GB AAL19320 AAO70086 AAV78241 AAX64313 ABX68592
PIR AE0547
REF NP_454961 NP_459361 WP_000848022 WP_000848024 WP_000848025

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