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- PDB-7bad: Crystal structure of PAFB in complex with p-sulfonato-calix[8]are... -
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Basic information
Entry | Database: PDB / ID: 7bad | |||||||||
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Title | Crystal structure of PAFB in complex with p-sulfonato-calix[8]arene and zinc | |||||||||
![]() | Antifungal protein | |||||||||
![]() | ANTIFUNGAL PROTEIN / Penicillium chrysogenum antifungal protein B / calix[n]arene / zinc / porous framework / molecular recognition | |||||||||
Function / homology | ![]() defense response to fungus / killing of cells of another organism / host cell cytoplasm / extracellular region Similarity search - Function | |||||||||
Biological species | Penicillium rubens | |||||||||
Method | ![]() ![]() ![]() | |||||||||
![]() | Guagnini, F. / Huber, A. / Alex, J.M. / Marx, F. / Crowley, P.B. | |||||||||
Funding support | ![]()
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![]() | ![]() Title: Porous assembly of an antifungal protein mediated by zinc and sulfonato-calix[8]arene. Authors: Guagnini, F. / Huber, A. / Alex, J.M. / Marx, F. / Crowley, P.B. | |||||||||
History |
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Structure visualization
Structure viewer | Molecule: ![]() ![]() |
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Downloads & links
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PDBx/mmCIF format | ![]() | 32.5 KB | Display | ![]() |
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PDB format | ![]() | 19.9 KB | Display | ![]() |
PDBx/mmJSON format | ![]() | Tree view | ![]() | |
Others | ![]() |
-Validation report
Arichive directory | ![]() ![]() | HTTPS FTP |
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-Related structure data
Related structure data | ![]() 7baeC ![]() 7bafC ![]() 6hajS 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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Unit cell |
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Components on special symmetry positions |
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Components
#1: Protein | Mass: 6516.394 Da / Num. of mol.: 1 Source method: isolated from a genetically manipulated source Source: (gene. exp.) ![]() Strain: ATCC 28089 / DSM 1075 / NRRL 1951 / Wisconsin 54-1255 Gene: afp, Pc12g08290 Production host: ![]() References: UniProt: B6GXZ8 | ||||
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#2: Chemical | ChemComp-EVB / | ||||
#3: Chemical | ChemComp-ZN / | ||||
#4: Chemical | #5: Water | ChemComp-HOH / | Has ligand of interest | Y | |
-Experimental details
-Experiment
Experiment | Method: ![]() |
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Sample preparation
Crystal | Density Matthews: 3.5 Å3/Da / Density % sol: 60 % |
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Crystal grow | Temperature: 293.15 K / Method: vapor diffusion, hanging drop / pH: 6.5 / Details: 0.1 M MES pH 6.5, 40% MPD, 5% PEG 8000 |
-Data collection
Diffraction | Mean temperature: 100 K / Serial crystal experiment: N | ||||||||||||||||||||||||||||||
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Diffraction source | Source: ![]() ![]() ![]() | ||||||||||||||||||||||||||||||
Detector | Type: DECTRIS EIGER2 X 9M / Detector: PIXEL / Date: Nov 11, 2020 | ||||||||||||||||||||||||||||||
Radiation | Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray | ||||||||||||||||||||||||||||||
Radiation wavelength | Wavelength: 0.98013 Å / Relative weight: 1 | ||||||||||||||||||||||||||||||
Reflection | Resolution: 1.69→31.82 Å / Num. obs: 10271 / % possible obs: 99.8 % / Redundancy: 18.9 % / Biso Wilson estimate: 27.97 Å2 / CC1/2: 0.977 / Rmerge(I) obs: 0.216 / Rpim(I) all: 0.056 / Rrim(I) all: 0.224 / Net I/σ(I): 17.9 / Num. measured all: 194217 / Scaling rejects: 8608 | ||||||||||||||||||||||||||||||
Reflection shell | Diffraction-ID: 1
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Processing
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Refinement | Method to determine structure: ![]() Starting model: 6HAJ Resolution: 1.69→31.82 Å / Cor.coef. Fo:Fc: 0.913 / Cor.coef. Fo:Fc free: 0.9 / SU R Cruickshank DPI: 0.109 / Cross valid method: THROUGHOUT / σ(F): 0 / SU R Blow DPI: 0.114 / SU Rfree Blow DPI: 0.114 / SU Rfree Cruickshank DPI: 0.109 Details: HYDROGENS WERE FULLY REFINED WITH ZERO OCCUPANCY AT NUCLEAR POSITION. REFINEMENT NOTES. NUMBER OF REFINEMENT NOTES : 1 NOTE 1 : IDEAL-DIST CONTACT TERM CONTACT SETUP. ALL ATOMS HAVE CCP4 ATOM TYPE FROM LIBRARY
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Displacement parameters | Biso max: 68.94 Å2 / Biso mean: 35.77 Å2 / Biso min: 16.48 Å2
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Refine analyze | Luzzati coordinate error obs: 0.28 Å | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Refinement step | Cycle: final / Resolution: 1.69→31.82 Å
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Refine LS restraints |
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LS refinement shell | Resolution: 1.69→1.72 Å / Rfactor Rfree error: 0 / Total num. of bins used: 23
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