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Open data
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Basic information
Entry | Database: PDB / ID: 2erw | ||||||
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Title | Crystal Structure of Infestin 4, a factor XIIa inhibitor | ||||||
![]() | serine protease inhibitor infestin | ||||||
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Function / homology | ![]() ![]() ![]() ![]() Similarity search - Domain/homology | ||||||
Biological species | ![]() ![]() | ||||||
Method | ![]() ![]() ![]() | ||||||
![]() | Campos, I.T.N. / Tanaka, A.S. / Barbosa, J.A.R.G. | ||||||
![]() | ![]() Title: The Kazal-type inhibitors infestins 1 and 4 differ in specificity but are similar in three-dimensional structure. Authors: Campos, I.T. / Souza, T.A. / Torquato, R.J. / De Marco, R. / Tanaka-Azevedo, A.M. / Tanaka, A.S. / Barbosa, J.A.R.G. | ||||||
History |
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Structure visualization
Structure viewer | Molecule: ![]() ![]() |
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Downloads & links
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Download
PDBx/mmCIF format | ![]() | 24.5 KB | Display | ![]() |
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PDB format | ![]() | 15.2 KB | Display | ![]() |
PDBx/mmJSON format | ![]() | Tree view | ![]() | |
Others | ![]() |
-Validation report
Arichive directory | ![]() ![]() | HTTPS FTP |
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-Related structure data
Related structure data | ![]() 2f3cC ![]() 1tbrS 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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Details | Asymmetric unit content is the biological assembly. |
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Components
#1: Protein | Mass: 6198.125 Da / Num. of mol.: 1 / Fragment: residues 167-222 Source method: isolated from a genetically manipulated source Source: (gene. exp.) ![]() ![]() ![]() ![]() |
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#2: Water | ChemComp-HOH / ![]() |
-Experimental details
-Experiment
Experiment | Method: ![]() |
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Sample preparation
Crystal | Density Matthews: 2.68 Å3/Da / Density % sol: 54.03 % |
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Crystal grow![]() | Temperature: 303 K / Method: vapor diffusion, sitting drop / pH: 5.6 Details: 30% PEG 4000, 0.1 M ammonium acetate, 0.1 M sodium cacodylate, pH 5.6, VAPOR DIFFUSION, SITTING DROP, temperature 303K |
-Data collection
Diffraction | Mean temperature: 100 K |
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Diffraction source | Source: ![]() ![]() ![]() |
Detector | Type: MARRESEARCH / Detector: CCD / Date: Sep 9, 2004 |
Radiation | Monochromator: Si CRYSTAL / Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray |
Radiation wavelength | Wavelength![]() |
Reflection | Resolution: 1.4→40 Å / Num. all: 13756 / Num. obs: 13618 / % possible obs: 99 % / Observed criterion σ(F): 0 / Observed criterion σ(I): 0 / Redundancy: 7.1 % / Biso Wilson estimate: 15.315 Å2 / Rmerge(I) obs: 0.037 / Net I/σ(I): 52.5 |
Reflection shell | Resolution: 1.4→1.45 Å / Redundancy: 5.3 % / Rmerge(I) obs: 0.367 / Mean I/σ(I) obs: 5.7 / Num. unique all: 1229 / % possible all: 91 |
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Processing
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Refinement | Method to determine structure![]() ![]() Starting model: PDB ENTRY 1TBR Resolution: 1.4→35.71 Å / Cor.coef. Fo:Fc: 0.961 / Cor.coef. Fo:Fc free: 0.962 / SU B: 1.712 / SU ML: 0.034 / TLS residual ADP flag: LIKELY RESIDUAL / Isotropic thermal model: Isotropic / Cross valid method: THROUGHOUT / σ(F): 0 / ESU R: 0.055 / ESU R Free: 0.053 / Stereochemistry target values: MAXIMUM LIKELIHOOD Details: SIMULATED ANNEALING WAS PERFORMED WITH THE CNS SOFTWARE IN THE FIRST CYCLE OF REFINEMENT. TLS APPLIED USING THE PROTEIN MODEL AS ONE GROUP. Close contacts in remark 500 are related to the ...Details: SIMULATED ANNEALING WAS PERFORMED WITH THE CNS SOFTWARE IN THE FIRST CYCLE OF REFINEMENT. TLS APPLIED USING THE PROTEIN MODEL AS ONE GROUP. Close contacts in remark 500 are related to the alternate conformations of the CYS 6 region close to the N-terminus and CYS 31. The alternate conformation of the N-terminus is not modelled due to the weak electron density.
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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: BABINET MODEL WITH MASK | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Displacement parameters | Biso mean: 24.051 Å2
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Refinement step | Cycle: LAST / Resolution: 1.4→35.71 Å
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Refine LS restraints |
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LS refinement shell | Resolution: 1.403→1.439 Å / Total num. of bins used: 20
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Refinement TLS params. | Method: refined / Origin x: 12.833 Å / Origin y: 7.551 Å / Origin z: 24.913 Å
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