Mass: 18.015 Da / Num. of mol.: 195 / Source method: isolated from a natural source / Formula: H2O
Has ligand of interest
Y
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Experimental details
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Experiment
Experiment
Method: X-RAY DIFFRACTION / Number of used crystals: 1
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Sample preparation
Crystal
Density Matthews: 2.58 Å3/Da / Density % sol: 52.39 %
Crystal grow
Temperature: 298 K / Method: vapor diffusion, hanging drop Details: 2.7 M AMS 0.1 M Hepes pH 7.1-7.7 Protein Buffer: 50mM HEPES pH 7.5, 300 mM NaCl, 0,02% OG, 1 mM TCEP, 10% Glycerol
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Data collection
Diffraction
Mean temperature: 100 K / Serial crystal experiment: N
Method to determine structure: MOLECULAR REPLACEMENT Starting model: internal starting model Resolution: 2.52→76.33 Å / Cor.coef. Fo:Fc: 0.934 / Cor.coef. Fo:Fc free: 0.901 / SU R Cruickshank DPI: 0.693 / Cross valid method: THROUGHOUT / σ(F): 0 / SU R Blow DPI: 0.839 / SU Rfree Blow DPI: 0.313 / SU Rfree Cruickshank DPI: 0.311 Details: Please note that INH C1 & INH C2 are the two bound in the respective ATP pockets. The rest of ligand models (INH C3 to C10) were built to account for the residual electron density outside of ...Details: Please note that INH C1 & INH C2 are the two bound in the respective ATP pockets. The rest of ligand models (INH C3 to C10) were built to account for the residual electron density outside of the protein, interpreted as being involved in the packing interactions in the crystal (as stacking layers between protein molecules).
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