Mass: 118.174 Da / Num. of mol.: 1 / Source method: obtained synthetically / Formula: C6H14O2 / Comment: precipitant*YM
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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: 2.47 Å3/Da / Density % sol: 50.13 %
Crystal grow
Temperature: 298 K / Method: vapor diffusion, hanging drop / pH: 8.5 / Details: 0.2 M CaCl2, 25 % PEG 3350 and 0.1 M Tris pH 8.5.
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Data collection
Diffraction
Mean temperature: 100 K
Diffraction source
Source: SYNCHROTRON / Site: PETRA III, EMBL c/o DESY / Beamline: P14 (MX2) / Wavelength: 1.127 Å
Detector
Type: DECTRIS PILATUS3 S 6M / Detector: PIXEL / Date: Dec 6, 2010
Radiation
Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength
Wavelength: 1.127 Å / Relative weight: 1
Reflection twin
Crystal-ID
ID
Operator
Domain-ID
Fraction
1
1
H, K, L
1
0.322
1
1
1/2H-1/2K, -3/2H-1/2K, -L
2
0.285
1
1
1/2H+1/2K, 3/2H-1/2K, -L
3
0.393
Reflection
Resolution: 2.75→27 Å / Num. obs: 13379 / % possible obs: 99.1 % / Redundancy: 5.3 % / Net I/σ(I): 11.8
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Processing
Software
Name
Version
Classification
REFMAC
5.8.0158
refinement
XDS
datareduction
Aimless
datascaling
MOLREP
phasing
Refinement
Method to determine structure: MOLECULAR REPLACEMENT / Resolution: 2.8→27.11 Å / Cor.coef. Fo:Fc: 0.951 / Cor.coef. Fo:Fc free: 0.945 / SU B: 28.878 / SU ML: 0.55 / Cross valid method: THROUGHOUT / ESU R Free: 0.092 / Stereochemistry target values: MAXIMUM LIKELIHOOD / Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS
Rfactor
Num. reflection
% reflection
Selection details
Rfree
0.2847
651
4.9 %
RANDOM
Rwork
0.27168
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obs
0.27236
12691
98.7 %
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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