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- PDB-3upp: Structure of penicillin-binding protein A from M. tuberculosis: c... -
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Open data
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Basic information
Entry | Database: PDB / ID: 3upp | |||||||||
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Title | Structure of penicillin-binding protein A from M. tuberculosis: ceftrixaone acyl-enzyme complex | |||||||||
![]() | Penicillin-binding protein A | |||||||||
![]() | Penicillin-binding protein/Antibiotic / TRANSPEPTIDASE / ![]() ![]() | |||||||||
Function / homology | ![]() peptidoglycan L,D-transpeptidase activity / ![]() ![]() ![]() ![]() ![]() Similarity search - Function | |||||||||
Biological species | ![]() ![]() ![]() | |||||||||
Method | ![]() ![]() ![]() | |||||||||
![]() | Davies, C. / Fedorovich, A. | |||||||||
![]() | ![]() Title: The role of the beta5-alpha11 loop in the active-site dynamics of acylated penicillin-binding protein A from Mycobacterium tuberculosis Authors: Fedarovich, A. / Nicholas, R.A. / Davies, C. | |||||||||
History |
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Structure visualization
Structure viewer | Molecule: ![]() ![]() |
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Downloads & links
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Download
PDBx/mmCIF format | ![]() | 329.5 KB | Display | ![]() |
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PDB format | ![]() | 270.1 KB | Display | ![]() |
PDBx/mmJSON format | ![]() | Tree view | ![]() | |
Others | ![]() |
-Validation report
Arichive directory | ![]() ![]() | HTTPS FTP |
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-Related structure data
Related structure data | ![]() 3un7C ![]() 3upnC ![]() 3upoC ![]() 3lo7S S: Starting model for refinement C: citing same article ( |
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Similar structure data |
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Links
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Assembly
Deposited unit | ![]()
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2 | ![]()
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Unit cell |
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Components
#1: Protein | Mass: 48464.492 Da / Num. of mol.: 2 / Fragment: UNP residues 35-491 Source method: isolated from a genetically manipulated source Source: (gene. exp.) ![]() ![]() ![]() ![]() ![]() ![]() References: UniProt: P71586, UniProt: P9WKD1*PLUS, ![]() #2: Chemical | ![]() #3: Water | ChemComp-HOH / | ![]() Nonpolymer details | THE STARTING ANTIBIOTIC | Sequence details | THE MUTATION G384R OCCURED DURING PCR | |
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-Experimental details
-Experiment
Experiment | Method: ![]() |
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Sample preparation
Crystal | Density Matthews: 2.29 Å3/Da / Density % sol: 46.19 % |
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Crystal grow![]() | Temperature: 292 K / Method: vapor diffusion, hanging drop / pH: 5.5 Details: 25% PEG 3350, 0.2 M NaCl, 0.1 M Bis-Tris pH 5.5, VAPOR DIFFUSION, HANGING DROP, temperature 292K |
-Data collection
Diffraction | Mean temperature: 100 K |
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Diffraction source | Source: ![]() ![]() ![]() |
Detector | Type: MARMOSAIC 300 mm CCD / Detector: CCD / Date: Jun 12, 2011 |
Radiation | Monochromator: SI(220) / Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray |
Radiation wavelength | Wavelength![]() |
Reflection | Resolution: 2.4→45.7 Å / Num. all: 33749 / Num. obs: 33749 / % possible obs: 98.7 % / Observed criterion σ(F): 0 / Observed criterion σ(I): 0 / Redundancy: 10.2 % / Rmerge(I) obs: 0.08 / Net I/σ(I): 34.5 |
Reflection shell | Resolution: 2.4→2.49 Å / Redundancy: 7.3 % / Rmerge(I) obs: 0.623 / Mean I/σ(I) obs: 2.2 / % possible all: 89.6 |
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Processing
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Refinement | Method to determine structure![]() ![]() Starting model: PDB entry 3LO7 Resolution: 2.4→40.29 Å / Cor.coef. Fo:Fc: 0.953 / Cor.coef. Fo:Fc free: 0.935 / SU B: 20.76 / SU ML: 0.223 / Isotropic thermal model: isotropic / Cross valid method: THROUGHOUT / ESU R: 0.531 / ESU R Free: 0.275 / 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: MASK | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Displacement parameters | Biso mean: 52.992 Å2
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Refinement step | Cycle: LAST / Resolution: 2.4→40.29 Å
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Refine LS restraints |
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LS refinement shell | Resolution: 2.4→2.462 Å / Total num. of bins used: 20
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