Mass: 18.015 Da / Num. of mol.: 237 / Source method: isolated from a natural source / Formula: H2O
Has ligand of interest
N
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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: 2.43 Å3/Da / Density % sol: 49.47 %
Crystal grow
Temperature: 293 K / Method: vapor diffusion, hanging drop / pH: 7 Details: 10% PEG 8000, 1M NMe4Cl, 100 mM MOPS. Crystals were then soaked in 10% PEG 8000, 1M NMe4Cl, 5 mM PEP, 200 mM NaCl, 100 mM MOPS before data collection
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Data collection
Diffraction
Mean temperature: 100 K / Serial crystal experiment: N
Resolution: 1.8→34.51 Å / Cor.coef. Fo:Fc: 0.967 / Cor.coef. Fo:Fc free: 0.949 / SU B: 3.388 / SU ML: 0.097 / Cross valid method: THROUGHOUT / ESU R: 0.131 / ESU R Free: 0.125 / Stereochemistry target values: MAXIMUM LIKELIHOOD / Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS
Rfactor
Num. reflection
% reflection
Selection details
Rfree
0.22587
2128
5.3 %
RANDOM
Rwork
0.1884
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-
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obs
0.19034
38120
99.51 %
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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: MASK