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- PDB-2n8q: NMR solution structure of S114A mutant of a UV inducible protein ... -

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Basic information

Entry
Database: PDB / ID: 2n8q
TitleNMR solution structure of S114A mutant of a UV inducible protein from Chlamydomonas reinhardtii
ComponentsPredicted protein
KeywordsHYDROLASE INHIBITOR / DNA HYDROLASE Deactivator
Function / homologyBolA-like / BolA protein / BolA-like superfamily / BolA-like protein / GMP Synthetase; Chain A, domain 3 / 2-Layer Sandwich / Alpha Beta / Predicted protein
Function and homology information
Biological speciesChlamydomonas reinhardtii (plant)
MethodSOLUTION NMR / simulated annealing
Model detailslowest energy, model 22
AuthorsSingh, H.
CitationJournal: To be Published
Title: NMR solution structure of S114A mutant of a UV inducible protein from Chlamydomonas reinhardtii
Authors: Singh, H. / Chary, K.
History
DepositionOct 23, 2015Deposition site: BMRB / Processing site: PDBJ
Revision 1.0Dec 16, 2015Provider: repository / Type: Initial release
Revision 1.1May 1, 2024Group: Data collection / Database references
Category: chem_comp_atom / chem_comp_bond ...chem_comp_atom / chem_comp_bond / database_2 / pdbx_nmr_spectrometer / struct_ref_seq_dif
Item: _database_2.pdbx_DOI / _database_2.pdbx_database_accession ..._database_2.pdbx_DOI / _database_2.pdbx_database_accession / _pdbx_nmr_spectrometer.model / _struct_ref_seq_dif.details

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Assembly

Deposited unit
A: Predicted protein


Theoretical massNumber of molelcules
Total (without water)13,3131
Polymers13,3131
Non-polymers00
Water00
1


  • Idetical with deposited unit
  • defined by author
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
NMR ensembles
DataCriteria
Number of conformers (submitted / calculated)22 / 100structures with the lowest energy
RepresentativeModel #1lowest energy

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Components

#1: Protein Predicted protein


Mass: 13312.992 Da / Num. of mol.: 1 / Mutation: S114A
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Chlamydomonas reinhardtii (plant) / Strain: cc125 / Gene: CHLREDRAFT_180018 / Production host: Escherichia coli (E. coli) / References: UniProt: A8JH36

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Experimental details

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Experiment

ExperimentMethod: SOLUTION NMR
Details: NMR solution structure of S114A mutant of a UV inducible protein from Chlamydomonas reinhardtii
NMR experiment
Conditions-IDExperiment-IDSolution-IDType
1112D 1H-15N HSQC
1212D 1H-13C HSQC aliphatic
1313D HNCO
1413D HNCA
1513D HN(CA)CB
1613D CBCA(CO)NH
1713D 1H-15N NOESY
1813D 1H-13C NOESY
1913D 1H-15N TOCSY
NMR detailsText: Marie Sklodowska-Curie Individual Fellowship (IF)

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Sample preparation

DetailsContents: 1 mM [U-100% 13C; U-100% 15N] S114A-1, 90% H2O/10% D2O
Solvent system: 90% H2O/10% D2O
SampleConc.: 1 mM / Component: S114A-1 / Isotopic labeling: [U-100% 13C; U-100% 15N]
Sample conditionsIonic strength: 0.1 / pH: 6.4 / Pressure: ambient / Temperature: 25 K

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NMR measurement

NMR spectrometerType: Bruker Avance / Manufacturer: Bruker / Model: AVANCE / Field strength: 800 MHz

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Processing

NMR software
NameVersionDeveloperClassification
CYANA2Guntert, Mumenthaler and Wuthrichstructure solution
CYANAGuntert, Mumenthaler and Wuthrichrefinement
RefinementMethod: simulated annealing / Software ordinal: 1
NMR representativeSelection criteria: lowest energy
NMR ensembleConformer selection criteria: structures with the lowest energy
Conformers calculated total number: 100 / Conformers submitted total number: 22 / Representative conformer: 22

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