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Open data
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Basic information
Entry | Database: PDB / ID: 1y3w | ||||||
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Title | TRYPSIN INHIBITOR COMPLEX | ||||||
![]() | Trypsinogen, cationic![]() | ||||||
![]() | ![]() ![]() ![]() ![]() | ||||||
Function / homology | ![]() ![]() ![]() ![]() ![]() ![]() ![]() ![]() ![]() Similarity search - Function | ||||||
Biological species | ![]() ![]() ![]() | ||||||
Method | ![]() ![]() | ||||||
![]() | Fokkens, J. / Klebe, G. | ||||||
![]() | ![]() Title: A simple protocol to estimate differences in protein binding affinity for enantiomers without prior resolution of racemates. Authors: Fokkens, J. / Klebe, 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 | ![]() | 59.9 KB | Display | ![]() |
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PDB format | ![]() | 41 KB | Display | ![]() |
PDBx/mmJSON format | ![]() | Tree view | ![]() | |
Others | ![]() |
-Validation report
Arichive directory | ![]() ![]() | HTTPS FTP |
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-Related structure data
Related structure data | ![]() 1y3vC ![]() 1y3xC ![]() 1y3yC ![]() 1yp9C ![]() 1ypeC ![]() 1ypgC ![]() 1ypjC ![]() 1ypkC ![]() 1mtsS 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: 23324.287 Da / Num. of mol.: 1 / Source method: isolated from a natural source / Source: (natural) ![]() ![]() ![]() ![]() ![]() |
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#2: Chemical | ChemComp-CA / |
#3: Chemical | ChemComp-UIP / ( |
#4: Water | ChemComp-HOH / ![]() |
-Experimental details
-Experiment
Experiment | Method: ![]() |
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Sample preparation
Crystal | Density Matthews: 2.98 Å3/Da / Density % sol: 58.68 % |
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Crystal grow![]() | Temperature: 298 K / Method: vapor diffusion, hanging drop / pH: 6 Details: ammonium sulfate, MES, calcium chloride, benzamidinium hydrochloride, pH 6.00, VAPOR DIFFUSION, HANGING DROP, temperature 298K |
-Data collection
Diffraction | Mean temperature: 293 K |
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Diffraction source | Source: ![]() |
Detector | Type: RIGAKU RAXIS IV / Detector: IMAGE PLATE / Date: Jun 19, 2002 / Details: OSMIC MIRRORS |
Radiation | Monochromator: none / Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray |
Radiation wavelength | Wavelength![]() |
Reflection | Resolution: 1.8→46.7 Å / Num. all: 74197 / Num. obs: 26785 / % possible obs: 99.2 % / Observed criterion σ(F): 0 / Observed criterion σ(I): 0 / Redundancy: 2.77 % / Rmerge(I) obs: 0.09 / Rsym value: 0.09 / Net I/σ(I): 6 |
Reflection shell | Resolution: 1.8→1.86 Å / Redundancy: 2.63 % / Rmerge(I) obs: 0.611 / Mean I/σ(I) obs: 0.9 / Num. unique all: 24625 / Rsym value: 0.611 / % possible all: 97.2 |
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Processing
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Refinement | Method to determine structure![]() ![]() Starting model: PDB ENTRY 1MTS Resolution: 1.8→10 Å / Num. parameters: 7171 / Num. restraintsaints: 7028 / Cross valid method: FREE R / σ(F): 0 / σ(I): 0 / Stereochemistry target values: Engh & Huber Details: ANISOTROPIC SCALING APPLIED BY THE METHOD OF PARKIN, MOEZZI & HOPE, J.APPL.CRYST.28(1995)53-56
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Refine analyze | Num. disordered residues: 13 / Occupancy sum hydrogen: 1563 / Occupancy sum non hydrogen: 1746 | |||||||||||||||||||||||||||||||||
Refinement step | Cycle: LAST / Resolution: 1.8→10 Å
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Refine LS restraints |
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