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- PDB-6xro: Crystal structure of GlpG in complex with peptide boronate inhibi... -
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Open data
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Basic information
Entry | Database: PDB / ID: 6xro | |||||||||
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Title | Crystal structure of GlpG in complex with peptide boronate inhibitor, Ac-KRFRSMQYSA-B(OH)2 | |||||||||
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![]() | HYDROLASE/HYDROLASE INHIBITOR / GlpG / rhomboid protease / HYDROLASE-HYDROLASE INHIBITOR complex / membrane protein | |||||||||
Function / homology | ![]() rhomboid protease / endopeptidase activity / serine-type endopeptidase activity / proteolysis / identical protein binding / plasma membrane Similarity search - Function | |||||||||
Biological species | ![]() ![]() ![]() ![]() | |||||||||
Method | ![]() ![]() ![]() | |||||||||
![]() | Urban, S. / Cho, S. | |||||||||
Funding support | ![]()
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![]() | ![]() Title: Designed Parasite-Selective Rhomboid Inhibitors Block Invasion and Clear Blood-Stage Malaria. Authors: Gandhi, S. / Baker, R.P. / Cho, S. / Stanchev, S. / Strisovsky, K. / Urban, S. | |||||||||
History |
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Structure visualization
Structure viewer | Molecule: ![]() ![]() |
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Downloads & links
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Download
PDBx/mmCIF format | ![]() | 56.7 KB | Display | ![]() |
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PDB format | ![]() | 38.3 KB | Display | ![]() |
PDBx/mmJSON format | ![]() | Tree view | ![]() | |
Others | ![]() |
-Validation report
Arichive directory | ![]() ![]() | HTTPS FTP |
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-Related structure data
Related structure data | ![]() 6vj8C ![]() 6vj9C ![]() 6xrpC ![]() 2ic8S 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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1 |
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Unit cell |
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Components on special symmetry positions |
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Components
#1: Protein | Mass: 23816.133 Da / Num. of mol.: 1 Source method: isolated from a genetically manipulated source Source: (gene. exp.) ![]() ![]() ![]() ![]() References: UniProt: A0A0J2E248, UniProt: P09391*PLUS, rhomboid protease | ||||||
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#2: Protein/peptide | Mass: 1276.296 Da / Num. of mol.: 1 / Source method: obtained synthetically / Source: (synth.) ![]() ![]() | ||||||
#3: Chemical | #4: Chemical | #5: Water | ChemComp-HOH / | Has ligand of interest | N | |
-Experimental details
-Experiment
Experiment | Method: ![]() |
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Sample preparation
Crystal | Density Matthews: 2.98 Å3/Da / Density % sol: 58.67 % |
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Crystal grow | Temperature: 298 K / Method: vapor diffusion, hanging drop / pH: 8.5 Details: 0.1 M Tris, pH 8.5, 3 M sodium nitrate, 15% glycerol |
-Data collection
Diffraction | Mean temperature: 100 K / Serial crystal experiment: N |
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Diffraction source | Source: ![]() ![]() ![]() |
Detector | Type: DECTRIS PILATUS 6M / Detector: PIXEL / Date: Jul 20, 2017 |
Radiation | Monochromator: Si(111) / Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray |
Radiation wavelength | Wavelength: 0.9718 Å / Relative weight: 1 |
Reflection | Resolution: 2.03→50 Å / Num. obs: 18403 / % possible obs: 94.6 % / Redundancy: 5.7 % / Rmerge(I) obs: 0.062 / Net I/σ(I): 8.5 |
Reflection shell | Resolution: 2.03→2.07 Å / Redundancy: 1.9 % / Rmerge(I) obs: 0.714 / Mean I/σ(I) obs: 1.84 / Num. unique obs: 662 / % possible all: 67.8 |
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Processing
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Refinement | Method to determine structure: ![]() Starting model: PDB entry 2IC8 Resolution: 2.3→45.084 Å / SU ML: 0.23 / Cross valid method: THROUGHOUT / σ(F): 1.35 / Phase error: 28.76 / Stereochemistry target values: ML
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Solvent computation | Shrinkage radii: 0.9 Å / VDW probe radii: 1.11 Å / Solvent model: FLAT BULK SOLVENT MODEL | ||||||||||||||||||||||||
Displacement parameters | Biso max: 93.64 Å2 / Biso mean: 31.0419 Å2 / Biso min: 8.54 Å2 | ||||||||||||||||||||||||
Refinement step | Cycle: final / Resolution: 2.3→45.084 Å
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Refine LS restraints |
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LS refinement shell | Refine-ID: X-RAY DIFFRACTION / Rfactor Rfree error: 0
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