BMRB Entry 15829

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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/BMR15829
MolProbity Validation Chart

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Title:
SOLUTION NMR STRUCTURE OF SAG0934 from Streptococcus agalactiae. NORTHEAST STRUCTURAL GENOMICS TARGET SaR32[1-108].
Deposition date:
2008-06-26
Original release date:
2009-05-07
Authors:
Aramini, James; Rossi, Paolo; Zhao, Li; Foote, Erica; Jiang, Mei; Xiao, Rong; Sharma, Seema; Swapna, G; Nair, Rajesh; Everett, John; Acton, Thomas; Rost, Burkhard; Montelione, Gaetano
Citation:

Citation: Aramini, James; Rossi, Paolo; Zhao, Li; Foote, Erica; Jiang, Mei; Xiao, Rong; Sharma, Seema; Swapna, G; Nair, Rajesh; Everett, John; Acton, Thomas; Rost, Burkhard; Montelione, Gaetano. "SOLUTION NMR STRUCTURE OF SAG0934 from Streptococcus agalactiae. NORTHEAST STRUCTURAL GENOMICS TARGET SaR32[1-108]."  .

Assembly members:

Assembly members:
SaR32, polymer, 116 residues, 13226.012 Da.

Natural source:

Natural source:   Common Name: Streptococcus agalactiae   Taxonomy ID: 1311   Superkingdom: Bacteria   Kingdom: not available   Genus/species: Streptococcus agalactiae

Experimental source:

Experimental source:   Production method: recombinant technology   Host organism: Escherichia coli   Vector: SaR32-1-108-21.3

Entity Sequences (FASTA):

Entity Sequences (FASTA):
SaR32: MMRLANGIVLDKDTTFGELK FSALRREVRIQNEDGSVSDE IKERTYDLKSKGQGRMIQVS IPASVPLKEFDYNARVELIN PIADTVATATYQGADVDWYI KADDIVLTLEHHHHHH

Data sets:
Data typeCount
13C chemical shifts502
15N chemical shifts117
1H chemical shifts792

Time Domain Data

Additional metadata:

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

Entity Assembly IDEntity NameEntity ID
1SaR321

Entities:

Entity 1, SaR32 116 residues - 13226.012 Da.

C-terminal LEHHHHHH purification tag starting at residue 109. The construct was optimized by Hydrogen/Deuterium exchange mass spectrometry (DXMS)

1   METMETARGLEUALAASNGLYILEVALLEU
2   ASPLYSASPTHRTHRPHEGLYGLULEULYS
3   PHESERALALEUARGARGGLUVALARGILE
4   GLNASNGLUASPGLYSERVALSERASPGLU
5   ILELYSGLUARGTHRTYRASPLEULYSSER
6   LYSGLYGLNGLYARGMETILEGLNVALSER
7   ILEPROALASERVALPROLEULYSGLUPHE
8   ASPTYRASNALAARGVALGLULEUILEASN
9   PROILEALAASPTHRVALALATHRALATHR
10   TYRGLNGLYALAASPVALASPTRPTYRILE
11   LYSALAASPASPILEVALLEUTHRLEUGLU
12   HISHISHISHISHISHIS

Samples:

sample_1: SaR32, [U-100% 13C; U-100% 15N], 0.46 mM; MES 20 mM; sodium chloride 100 mM; DTT 10 mM; calcium chloride 5 mM; sodium azide 0.02%; H2O 95%; D2O, [U-100% 2H], 5%

sample_2: SaR32, [U-100% 13C; U-100% 15N], 0.46 mM; MES 20 mM; sodium chloride 100 mM; DTT 10 mM; calcium chloride 5 mM; sodium azide 0.02%; D2O, [U-100% 2H], 100%

sample_3: SaR32, [U-5% 13C; U-100% 15N], 0.57 mM; MES 20 mM; sodium chloride 100 mM; DTT 10 mM; calcium chloride 5 mM; sodium azide 0.02%; D2O, [U-100% 2H], 100%

sample_conditions_1: ionic strength: 0.1 M; pH: 6.5; pressure: 1 atm; temperature: 293 K

Experiments:

NameSampleSample stateSample conditions
2D 1H-15N HSQCsample_1isotropicsample_conditions_1
2D 1H-13C HSQC (aliph)sample_1isotropicsample_conditions_1
3D HNCOsample_1isotropicsample_conditions_1
3D HN(CA)COsample_1isotropicsample_conditions_1
3D CBCA(CO)NHsample_1isotropicsample_conditions_1
3D HNCACBsample_1isotropicsample_conditions_1
3D HBHA(CO)NHsample_1isotropicsample_conditions_1
3D HCCH-COSYsample_1isotropicsample_conditions_1
3D HCCH-TOCSY aliphaticsample_1isotropicsample_conditions_1
CCH-TOCSY aliphaticsample_1isotropicsample_conditions_1
3D simultaneous CN NOESYsample_1isotropicsample_conditions_1
3D 1H-13C NOESY aromaticsample_1isotropicsample_conditions_1
3D HNHAsample_1isotropicsample_conditions_1
simultaneous CN NOESYsample_2isotropicsample_conditions_1
2D 1H-13C HSQC (aliph)sample_2isotropicsample_conditions_1
2D 1H-13C HSQC high res. (L/V stereoassignment)sample_3isotropicsample_conditions_1
2D 1H-15N hetNOEsample_3isotropicsample_conditions_1
1D 1H-15N T1sample_3isotropicsample_conditions_1
1D 1H-15N T2sample_3isotropicsample_conditions_1
2D 1H-13C HSQC (arom)sample_1isotropicsample_conditions_1
2D 1H-13C HSQC (arom)sample_2isotropicsample_conditions_1

Software:

TOPSPIN v2.0, Bruker Biospin - collection

AutoAssign v2.4.0, Zimmerman, Moseley, Kulikowski and Montelione - chemical shift assignment

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

SPARKY v3.113, Goddard - data analysis, peak picking

CYANA v2.1, Guntert, Mumenthaler and Wuthrich - structure solution

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

AutoStruct v2.2.1, Huang, Tejero, Powers and Montelione - RPF validation

PSVS v1.3, Bhattacharya and Montelione - structure validation

PDBStat v5.0, Tejero and Montelione - PDB analysis

NMR spectrometers:

  • Bruker Avance 800 MHz
  • Bruker Avance 600 MHz

Related Database Links:

PDB
DBJ BAG12480 BAG80618 BAK28458 GAD37696
EMBL CAQ49394 CAR69097 CAV31171 CAZ51616 CAZ55327
GB AAB60011 AAM99819 AAY63928 ABP89898 ABP92096
PRF 2114402C
REF NP_687947 WP_000985015 WP_001234286 WP_002843320 WP_016397616

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