Mass: 18.015 Da / Num. of mol.: 962 / 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: 2.51 Å3/Da / Density % sol: 50.93 %
Crystal grow
Temperature: 282 K / Method: vapor diffusion, hanging drop Details: 0.02 M 1,6-hexanediol, 0.02 M 1-butanol, 0.02 M 1,2-propanediol, 0.02 M 2-propanol, 0.02 M 1,4-butanediol, 0.02 M 1,3-propanediol, 0.05 M imidazole and 2-(N-morpholino)ethanesulfonic acid ...Details: 0.02 M 1,6-hexanediol, 0.02 M 1-butanol, 0.02 M 1,2-propanediol, 0.02 M 2-propanol, 0.02 M 1,4-butanediol, 0.02 M 1,3-propanediol, 0.05 M imidazole and 2-(N-morpholino)ethanesulfonic acid (MES) pH 6.5, 20% (v/v) ethylene glycol, 10% (w/v) polyethylene glycol 8000, 0.02 M ethylenediaminetetraacetic acid disodium salt
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Data collection
Diffraction
Mean temperature: 80 K / Serial crystal experiment: N
Type: DECTRIS EIGER X 9M / Detector: PIXEL / Date: Oct 28, 2017
Radiation
Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength
Wavelength: 0.97872 Å / Relative weight: 1
Reflection
Resolution: 1.95→102.7 Å / Num. obs: 125182 / % possible obs: 95.9 % / Redundancy: 6.3 % / Net I/σ(I): 17.1
Reflection shell
Resolution: 1.95→1.98 Å / Num. unique obs: 9108
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Processing
Software
Name
Version
Classification
REFMAC
5.8.0158
refinement
HKL-2000
datareduction
autoPROC
datascaling
PHENIX
phasing
Refinement
Method to determine structure: MOLECULAR REPLACEMENT / Resolution: 1.95→25 Å / Cor.coef. Fo:Fc: 0.959 / Cor.coef. Fo:Fc free: 0.939 / SU B: 4.652 / SU ML: 0.129 / Cross valid method: THROUGHOUT / ESU R: 0.184 / ESU R Free: 0.163 / Details: HYDROGENS HAVE BEEN USED IF PRESENT IN THE INPUT
Rfactor
Num. reflection
% reflection
Selection details
Rfree
0.23736
6274
5 %
RANDOM
Rwork
0.19485
-
-
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obs
0.19702
118511
95.83 %
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Solvent computation
Ion probe radii: 0.8 Å / Shrinkage radii: 0.8 Å / VDW probe radii: 1.2 Å