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BMRB Entry 16881

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PDB ID:
Entry in NMR Restraints Grid
Validation report in NRG-CING
Chem Shift validation: AVS_anomalous, AVS_full, LACS
BMRB Entry DOI: doi:10.13018/BMR16881
MolProbity Validation Chart

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Title: Solution NMR structure of of Streptomyces coelicolor polyketide cyclase SCO5315: Northeast Structural Genomics Consortium target RR365

Deposition date: 2010-04-19 Original release date: 2012-08-02

Authors: Cort, John; Ramelot, Theresa; Ding, Keyang; Wang, Huang; Jiang, Mei; Maglaqui, Melissa; Xiao, Rong; Nair, Rajesh; Baran, Michael; Everett, John; Swapna, G.V.T.; Acton, Thomas; Rost, Burkhard; Montelione, Gaetano; Kennedy, Michael

Citation: Cort, John. "Solution NMR Structure of Streptomyces coelicolor polyketide cyclase SCO5315"  Not known ., .-..

Assembly members:
polyketide cyclase SCO5315, polymer, 167 residues, 19262 Da.

Natural source:   Common Name: Streptomyces coelicolor   Taxonomy ID: 1902   Superkingdom: Bacteria   Kingdom: not available   Genus/species: Streptomyces coelicolor

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

Entity Sequences (FASTA):
polyketide cyclase SCO5315: MAGHTDNEITIAAPMELVWT MTNDIEKWPGLFSEYASVEV LGRDDDKVTFRLTMHPDADG KVWSWVSERVADPVTRTVRA QRVETGPFQYMNIVWEYAET AEGTVMRWTQDFAMKPDAPV DDAWMTDNINRNSRTQMALI RDRIEQAAGERRTASVLADL EHHHHHH

Data sets:
Data typeCount
13C chemical shifts654
15N chemical shifts175
1H chemical shifts992

Additional metadata:

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

Assembly:

Entity Assembly IDEntity NameEntity ID
1SCO53151

Entities:

Entity 1, SCO5315 167 residues - 19262 Da.

1   METALAGLYHISTHRASPASNGLUILETHR
2   ILEALAALAPROMETGLULEUVALTRPTHR
3   METTHRASNASPILEGLULYSTRPPROGLY
4   LEUPHESERGLUTYRALASERVALGLUVAL
5   LEUGLYARGASPASPASPLYSVALTHRPHE
6   ARGLEUTHRMETHISPROASPALAASPGLY
7   LYSVALTRPSERTRPVALSERGLUARGVAL
8   ALAASPPROVALTHRARGTHRVALARGALA
9   GLNARGVALGLUTHRGLYPROPHEGLNTYR
10   METASNILEVALTRPGLUTYRALAGLUTHR
11   ALAGLUGLYTHRVALMETARGTRPTHRGLN
12   ASPPHEALAMETLYSPROASPALAPROVAL
13   ASPASPALATRPMETTHRASPASNILEASN
14   ARGASNSERARGTHRGLNMETALALEUILE
15   ARGASPARGILEGLUGLNALAALAGLYGLU
16   ARGARGTHRALASERVALLEUALAASPLEU
17   GLUHISHISHISHISHISHIS

Samples:

sample_1: entity, [U-99% 13C; U-99% 15N], 1 mM; MES 20 mM; sodium chloride 100 mM; calcium chloride 5 mM; DTT 10 mM; DSS 50 uM; sodium azide 0.02%; H2O 90%; D2O 10%

sample_2: entity, [U-99% 13C; U-99% 15N], 1 mM; MES 20 mM; sodium chloride 100 mM; calcium chloride 5 mM; DTT 10 mM; DSS 50 uM; sodium azide 0.02%; D2O 100%

sample_conditions_1: ionic strength: 112 mM; pH: 6.5; pressure: 1 atm; temperature: 293 K

Experiments:

NameSampleSample stateSample conditions
2D 1H-15N HSQCsample_1isotropicsample_conditions_1
2D 1H-13C HSQCsample_1isotropicsample_conditions_1
3D CBCA(CO)NHsample_1isotropicsample_conditions_1
3D HNCACBsample_1isotropicsample_conditions_1
3D HBHA(CO)NHsample_1isotropicsample_conditions_1
3D HN(CO)CAsample_1isotropicsample_conditions_1
3D HNCAsample_1isotropicsample_conditions_1
3D H(CCO)NHsample_1isotropicsample_conditions_1
3D C(CO)NHsample_1isotropicsample_conditions_1
3D HNHAsample_1isotropicsample_conditions_1
3D HCCH-TOCSYsample_1isotropicsample_conditions_1
3D HNCOsample_1isotropicsample_conditions_1
3D 1H-15N NOESYsample_1isotropicsample_conditions_1
3D 1H-13C NOESYsample_1isotropicsample_conditions_1
4D-1H-13C-13C-1H HMQC-NOESY-HMQCsample_2isotropicsample_conditions_1

Software:

AutoStruct, Huang, Tejero, Powers and Montelione - structure solution

FELIX, Felix NMR Inc. - data analysis, processing

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

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

X-PLOR NIH, Schwieters, Kuszewski, Tjandra and Clore - refinement

PSVS, Bhattacharya and Montelione - data analysis, structure solution

TALOS, Cornilescu, Delaglio and Bax - data analysis

NMR spectrometers:

  • Varianr INOVA 600 MHz
  • Bruker DMX 850 MHz

Related Database Links:

PDB
EMBL CAA39411 CAB45609
GB AIJ13352 EFD66728 EHN75821 EOY50317 KKD16437
REF NP_629457 WP_003973657 WP_030402767 WP_031043275 WP_054099034
SP P23154

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