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- PDB-7u4c: Borrelia burgdorferi HtpG N-terminal domain (1-228) in complex wi... -
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Open data
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Basic information
Entry | Database: PDB / ID: 7u4c | ||||||
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Title | Borrelia burgdorferi HtpG N-terminal domain (1-228) in complex with BX-2819 | ||||||
![]() | Chaperone protein HtpG | ||||||
![]() | CHAPERONE/INHIBITOR / inhibitor / CHAPERONE-INHIBITOR complex | ||||||
Function / homology | ![]() ATP-dependent protein folding chaperone / unfolded protein binding / ATP hydrolysis activity / ATP binding / membrane / cytosol Similarity search - Function | ||||||
Biological species | ![]() | ||||||
Method | ![]() ![]() ![]() | ||||||
![]() | Kowalewski, M.E. / Lietzan, A. / Haystead, T. / Redinbo, M.R. | ||||||
Funding support | ![]()
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![]() | ![]() Title: Targeting Borrelia burgdorferi HtpG with a berserker molecule, a strategy for anti-microbial development. Authors: Carlson, D.L. / Kowalewski, M. / Bodoor, K. / Lietzan, A.D. / Hughes, P.F. / Gooden, D. / Loiselle, D.L. / Alcorta, D. / Dingman, Z. / Mueller, E.A. / Irnov, I. / Modla, S. / Chaya, T. / ...Authors: Carlson, D.L. / Kowalewski, M. / Bodoor, K. / Lietzan, A.D. / Hughes, P.F. / Gooden, D. / Loiselle, D.L. / Alcorta, D. / Dingman, Z. / Mueller, E.A. / Irnov, I. / Modla, S. / Chaya, T. / Caplan, J. / Embers, M. / Miller, J.C. / Jacobs-Wagner, C. / Redinbo, M.R. / Spector, N. / Haystead, T.A.J. | ||||||
History |
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Structure visualization
Structure viewer | Molecule: ![]() ![]() |
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Downloads & links
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Download
PDBx/mmCIF format | ![]() | 117.4 KB | Display | ![]() |
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PDB format | ![]() | 71.7 KB | Display | ![]() |
PDBx/mmJSON format | ![]() | Tree view | ![]() | |
Others | ![]() |
-Validation report
Summary document | ![]() | 1 MB | Display | ![]() |
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Full document | ![]() | 1 MB | Display | |
Data in XML | ![]() | 18.2 KB | Display | |
Data in CIF | ![]() | 24.5 KB | Display | |
Arichive directory | ![]() ![]() | HTTPS FTP |
-Related structure data
Related structure data | ![]() 3hhuS S: Starting model for refinement |
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Similar structure data | Similarity search - Function & homology ![]() |
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Links
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Assembly
Deposited unit | ![]()
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1 | ![]()
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2 | ![]()
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Unit cell |
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Components
#1: Protein | Mass: 27102.785 Da / Num. of mol.: 2 Source method: isolated from a genetically manipulated source Source: (gene. exp.) ![]() Gene: htpG, BB_0560 Production host: ![]() ![]() References: UniProt: P42555 #2: Chemical | #3: Water | ChemComp-HOH / | Has ligand of interest | Y | |
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-Experimental details
-Experiment
Experiment | Method: ![]() |
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Sample preparation
Crystal | Density Matthews: 1.94 Å3/Da / Density % sol: 36.52 % |
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Crystal grow | Temperature: 298.15 K / Method: vapor diffusion, hanging drop / pH: 5.5 Details: 0.2 M magnesium chloride, 0.1 M Bis-Tris HCl, pH 5.5, 22.5% PEG3350 |
-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: Nov 9, 2021 |
Radiation | Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray |
Radiation wavelength | Wavelength: 1 Å / Relative weight: 1 |
Reflection | Resolution: 2.28→48.03 Å / Num. obs: 19889 / % possible obs: 99.7 % / Redundancy: 2 % / Biso Wilson estimate: 35.26 Å2 / CC1/2: 0.996 / CC star: 0.999 / Rmerge(I) obs: 0.0497 / Rpim(I) all: 0.0497 / Rrim(I) all: 0.07028 / Net I/σ(I): 7.8 |
Reflection shell | Resolution: 2.28→2.34 Å / Redundancy: 2 % / Rmerge(I) obs: 0.2739 / Mean I/σ(I) obs: 2.46 / Num. unique obs: 1938 / CC1/2: 0.697 / CC star: 0.906 / Rpim(I) all: 0.2739 / Rrim(I) all: 0.3874 / % possible all: 99.85 |
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Processing
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Refinement | Method to determine structure: ![]() Starting model: PDB entry 3HHU Resolution: 2.28→48.03 Å / SU ML: 0.257 / Cross valid method: FREE R-VALUE / σ(F): 1.34 / Phase error: 22.3586 Stereochemistry target values: GeoStd + Monomer Library + CDL v1.2
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Solvent computation | Shrinkage radii: 0.9 Å / VDW probe radii: 1.1 Å / Solvent model: FLAT BULK SOLVENT MODEL | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Displacement parameters | Biso mean: 39.97 Å2 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Refinement step | Cycle: LAST / Resolution: 2.28→48.03 Å
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Refine LS restraints |
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LS refinement shell |
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