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Open data
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Basic information
Entry | Database: PDB / ID: 2iwb | ||||||
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Title | MecR1 unbound extracellular antibiotic-sensor domain. | ||||||
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![]() | ANTIBIOTIC RESISTANCE / BACTERIAL ANTIBIOTIC RESISTANCE / METHICILLIN RESISTANCE / BETA-LACTAMIC ANTIBIOTICS / MRSA / BETA-LACTAMASE / PENICILLIN-BINDING PROTEIN | ||||||
Function / homology | ![]() | ||||||
Biological species | ![]() ![]() SYNTHETIC CONSTRUCT (others) | ||||||
Method | ![]() ![]() ![]() | ||||||
![]() | Marrero, A. / Mallorqui-Fernandez, G. / Guevara, T. / Garcia-Castellanos, R. / Gomis-Ruth, F.X. | ||||||
![]() | ![]() Title: Unbound and Acylated Structures of the Mecr1 Extracellular Antibiotic-Sensor Domain Provide Insights Into the Signal-Transduction System that Triggers Methicillin Resistance. Authors: Marrero, A. / Mallorqui-Fernandez, G. / Guevara, T. / Garcia-Castellanos, R. / Gomis-Ruth, F.X. | ||||||
History |
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Structure visualization
Structure viewer | Molecule: ![]() ![]() |
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Downloads & links
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Download
PDBx/mmCIF format | ![]() | 72.2 KB | Display | ![]() |
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PDB format | ![]() | 52.1 KB | Display | ![]() |
PDBx/mmJSON format | ![]() | Tree view | ![]() | |
Others | ![]() |
-Validation report
Summary document | ![]() | 381.6 KB | Display | ![]() |
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Full document | ![]() | 386.1 KB | Display | |
Data in XML | ![]() | 7.2 KB | Display | |
Data in CIF | ![]() | 11.2 KB | Display | |
Arichive directory | ![]() ![]() | HTTPS FTP |
-Related structure data
Related structure data | ![]() 2iwcC ![]() 2iwdC ![]() 1xa1S C: citing same article ( 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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Components
#1: Protein | Mass: 29250.361 Da / Num. of mol.: 1 Fragment: EXTRACELLULAR PENICILLIN-SENSOR DOMAIN, RESIDUES 340-585 Source method: isolated from a genetically manipulated source Source: (gene. exp.) ![]() ![]() ![]() ![]() | ||
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#2: Protein/peptide | Mass: 431.487 Da / Num. of mol.: 1 Source method: isolated from a genetically manipulated source Details: GLY-HIS-MET-SER. TENTATIVLEY ASSIGNED CLEAVED TAG / Source: (gene. exp.) SYNTHETIC CONSTRUCT (others) / Plasmid: PET28A / Production host: ![]() ![]() | ||
#3: Chemical | ChemComp-NI / | ||
#4: Chemical | ChemComp-GOL / #5: Water | ChemComp-HOH / | |
-Experimental details
-Experiment
Experiment | Method: ![]() |
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Sample preparation
Crystal | Density Matthews: 2.31 Å3/Da / Density % sol: 46.66 % |
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Crystal grow | Temperature: 293 K / Method: vapor diffusion, hanging drop / pH: 7 Details: EQUIVOLUMETRIC HANGING DROPS CONSISTING OF 1.8M TRIBASIC AMMONIUM CITRATE AT PH7.0 AND PROTEIN SOLUTION AT 6.8MG/ML RENDERED CRYSTALS OF UNBOUND MECR1-PBD AT 20 DEGREES., pH 7.00 |
-Data collection
Diffraction | Mean temperature: 100 K |
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Diffraction source | Source: ![]() ![]() ![]() |
Detector | Type: MARRESEARCH / Detector: CCD |
Radiation | Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray |
Radiation wavelength | Wavelength: 1.0096 Å / Relative weight: 1 |
Reflection | Resolution: 1.8→47.6 Å / Num. obs: 26121 / % possible obs: 99.9 % / Observed criterion σ(I): 1.5 / Redundancy: 7.1 % / Rmerge(I) obs: 0.04 / Net I/σ(I): 31.6 |
Reflection shell | Resolution: 1.8→1.9 Å / Redundancy: 7 % / Rmerge(I) obs: 0.18 / Mean I/σ(I) obs: 10.5 / % possible all: 100 |
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Processing
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Refinement | Method to determine structure: ![]() Starting model: PDB ENTRY 1XA1 Resolution: 1.8→47.6 Å / Cor.coef. Fo:Fc: 0.959 / Cor.coef. Fo:Fc free: 0.941 / SU B: 4.665 / SU ML: 0.067 / Cross valid method: THROUGHOUT / ESU R: 0.111 / ESU R Free: 0.111 / 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: 1.4 Å / Solvent model: BABINET MODEL WITH MASK | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Displacement parameters | Biso mean: 19.76 Å2
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Refinement step | Cycle: LAST / Resolution: 1.8→47.6 Å
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Refine LS restraints |
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