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Yorodumi- PDB-5dib: 2.25 Angstrom resolution crystal structure of betaine aldehyde de... -
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Open data
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Basic information
| Entry | Database: PDB / ID: 5dib | ||||||
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| Title | 2.25 Angstrom resolution crystal structure of betaine aldehyde dehydrogenase (betB) Y450L point mutant from Staphylococcus aureus in complex with NAD+ and BME-modified Cys289 | ||||||
 Components | Betaine aldehyde dehydrogenase | ||||||
 Keywords | OXIDOREDUCTASE / BetB / structural genomics / NAD / NIAID / National Institute of Allergy and Infectious Diseases / CSGID / Rossmann fold / Center for Structural Genomics of Infectious Diseases | ||||||
| Function / homology |  Function and homology informationbetaine-aldehyde dehydrogenase (NAD+) activity / betaine-aldehyde dehydrogenase / glycine betaine biosynthetic process from choline / nucleotide binding / metal ion binding Similarity search - Function  | ||||||
| Biological species | ![]()  | ||||||
| Method |  X-RAY DIFFRACTION /  SYNCHROTRON /  MOLECULAR REPLACEMENT / Resolution: 2.25 Å  | ||||||
 Authors | Halavaty, A.S. / Minasov, G. / Chen, C. / Joo, J.C. / Yakunin, A.F. / Anderson, W.F. / Center for Structural Genomics of Infectious Diseases (CSGID) | ||||||
 Citation |  Journal: To Be PublishedTitle: 2.25 Angstrom resolution crystal structure of betaine aldehyde dehydrogenase (betB) Y450L point mutant from Staphylococcus aureus in complex with NAD+ and BME-modified Cys289 Authors: Halavaty, A.S. / Minasov, G. / Chen, C. / Joo, J.C. / Yakunin, A.F. / Anderson, W.F. / Center for Structural Genomics of Infectious Diseases (CSGID) #1:   Journal: Appl. Environ. Microbiol. / Year: 2014Title: Structure-based mutational studies of substrate inhibition of betaine aldehyde dehydrogenase BetB from Staphylococcus aureus. Authors: Chen, C. / Joo, J.C. / Brown, G. / Stolnikova, E. / Halavaty, A.S. / Savchenko, A. / Anderson, W.F. / Yakunin, A.F. #2:   Journal: Acta Crystallogr. D Biol. Crystallogr. / Year: 2015Title: Structural and functional analysis of betaine aldehyde dehydrogenase from Staphylococcus aureus. Authors: Halavaty, A.S. / Rich, R.L. / Chen, C. / Joo, J.C. / Minasov, G. / Dubrovska, I. / Winsor, J.R. / Myszka, D.G. / Duban, M. / Shuvalova, L. / Yakunin, A.F. / Anderson, W.F.  | ||||||
| History | 
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Structure visualization
| Structure viewer | Molecule:  Molmil Jmol/JSmol | 
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Downloads & links
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Download
| PDBx/mmCIF format |  5dib.cif.gz | 780.7 KB | Display |  PDBx/mmCIF format | 
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| PDB format |  pdb5dib.ent.gz | 648 KB | Display |  PDB format | 
| PDBx/mmJSON format |  5dib.json.gz | Tree view |  PDBx/mmJSON format | |
| Others |  Other downloads | 
-Validation report
| Summary document |  5dib_validation.pdf.gz | 1.6 MB | Display |  wwPDB validaton report | 
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| Full document |  5dib_full_validation.pdf.gz | 1.7 MB | Display | |
| Data in XML |  5dib_validation.xml.gz | 79.6 KB | Display | |
| Data in CIF |  5dib_validation.cif.gz | 110.6 KB | Display | |
| Arichive directory |  https://data.pdbj.org/pub/pdb/validation_reports/di/5dib ftp://data.pdbj.org/pub/pdb/validation_reports/di/5dib | HTTPS FTP  | 
-Related structure data
| Related structure data | ![]() 4mpbS S: Starting model for refinement  | 
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| Similar structure data | |
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Links
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Assembly
| Deposited unit | ![]() 
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| Unit cell | 
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| Noncrystallographic symmetry (NCS) | NCS domain: 
 NCS domain segments: Component-ID: _ / Beg auth comp-ID: MET / Beg label comp-ID: MET / Refine code: _ 
 NCS ensembles : 
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Components
| #1: Protein | Mass: 57142.234 Da / Num. of mol.: 4 / Mutation: Y450L Source method: isolated from a genetically manipulated source Source: (gene. exp.) ![]() Gene: gbsA, CH51_13935, ERS157365_02065, ERS157366_01277, ERS157367_01590, ERS157368_01276, ERS157369_01327, ERS157370_01780, ERS157371_01447, ERS157372_01660, ERS157373_01815, ERS157374_00943, ...Gene: gbsA, CH51_13935, ERS157365_02065, ERS157366_01277, ERS157367_01590, ERS157368_01276, ERS157369_01327, ERS157370_01780, ERS157371_01447, ERS157372_01660, ERS157373_01815, ERS157374_00943, ERS157376_02019, ERS157379_02102, ERS157380_01277, ERS157381_01481, ERS157382_01327, ERS157383_01276, ERS157384_01683, ERS157385_01328, ERS157386_01590, ERS157387_01983, ERS157388_01278, ERS157389_01857, ERS157390_01571, ERS157391_01874, ERS157393_01280, ERS157394_01487, ERS157395_01059, ERS157409_01038, ERS195389_01428, ERS195391_02004, ERS445052_00785 Plasmid: P15TV-LIC / Production host: ![]() #2: Chemical | ChemComp-NAD / #3: Chemical | #4: Chemical | #5: Water |  ChemComp-HOH /  | Has protein modification | Y |  | 
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-Experimental details
-Experiment
| Experiment | Method:  X-RAY DIFFRACTION / Number of used crystals: 1  | 
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Sample preparation
| Crystal | Density Matthews: 2.98 Å3/Da / Density % sol: 58.7 % | 
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| Crystal grow | Temperature: 295 K / Method: vapor diffusion, sitting drop / pH: 7  Details: Protein: BetB23 (Y450L mutant), 7 mg/ml in 10 mM Tris-HCl pH 8.3 500 mM NaCl 5 mM BME 5 mM NAD (co-crystallized) Crystallization: on 11/19/2014; The Classics II Suite (D3): 0.1 M HEPES pH 7. ...Details: Protein: BetB23 (Y450L mutant), 7 mg/ml in 10 mM Tris-HCl pH 8.3 500 mM NaCl 5 mM BME 5 mM NAD (co-crystallized) Crystallization: on 11/19/2014; The Classics II Suite (D3): 0.1 M HEPES pH 7.0 30% (v/v) Jeffamine ED-2001; soaked in crystallization conditions for cryo protection.  | 
-Data collection
| Diffraction | Mean temperature: 100 K | 
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| Diffraction source | Source:  SYNCHROTRON / Site:  APS   / Beamline: 21-ID-F / Wavelength: 0.97872 Å | 
| Detector | Type: MARMOSAIC 225 mm CCD / Detector: CCD / Date: Jun 29, 2015 | 
| Radiation | Monochromator: DIAMOND(111) / Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray | 
| Radiation wavelength | Wavelength: 0.97872 Å / Relative weight: 1 | 
| Reflection | Resolution: 2.25→29.72 Å / Num. obs: 122946 / % possible obs: 99.6 % / Redundancy: 3.7 % / Biso Wilson estimate: 30.3 Å2 / Rmerge(I) obs: 0.142 / Net I/σ(I): 9.4 | 
| Reflection shell | Resolution: 2.25→2.29 Å / Redundancy: 3.6 % / Rmerge(I) obs: 0.649 / Mean I/σ(I) obs: 2.05 / % possible all: 99.8 | 
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Processing
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| Refinement | Method to determine structure:  MOLECULAR REPLACEMENTStarting model: 4mpb Resolution: 2.25→29.72 Å / Cor.coef. Fo:Fc: 0.925 / Cor.coef. Fo:Fc free: 0.892 / SU B: 14.051 / SU ML: 0.177 / Cross valid method: THROUGHOUT / ESU R: 0.284 / ESU R Free: 0.221 / Stereochemistry target values: MAXIMUM LIKELIHOOD / Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS 
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| Solvent computation | Ion probe radii: 0.8 Å / Shrinkage radii: 0.8 Å / VDW probe radii: 1.2 Å / Solvent model: BABINET MODEL WITH MASK | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Displacement parameters | Biso  mean: 29.716 Å2
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| Refinement step | Cycle: LAST / Resolution: 2.25→29.72 Å
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| Refine LS restraints | 
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