Mass: 18.015 Da / Num. of mol.: 356 / Source method: isolated from a natural source / Formula: H2O
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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: 2.29 Å3/Da / Density % sol: 46.26 %
Crystal grow
Temperature: 295.15 K / Method: vapor diffusion, sitting drop Details: 50 - 80 mM magnesium formate dihydrate and 24% - 29% PEG3350
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Data collection
Diffraction
Mean temperature: 100 K / Serial crystal experiment: N
Diffraction source
Source: ROTATING ANODE / Type: BRUKER AXS MICROSTAR / Wavelength: 1.54 Å
Detector
Type: Bruker Platinum 135 / Detector: CCD / Date: May 23, 2018
Radiation
Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength
Wavelength: 1.54 Å / Relative weight: 1
Reflection
Resolution: 2.84→120.95 Å / Num. obs: 40540 / % possible obs: 98.6 % / Redundancy: 6.72 % / Net I/σ(I): 4.02
Reflection shell
Resolution: 2.84→2.914 Å
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Processing
Software
Name
Version
Classification
REFMAC
5.8.0049
refinement
PDB_EXTRACT
3.24
dataextraction
PROTEUM
datareduction
PROTEUM
datascaling
PROTEUM
phasing
Refinement
Resolution: 2.84→120.95 Å / Cor.coef. Fo:Fc: 0.905 / Cor.coef. Fo:Fc free: 0.892 / SU B: 17.69 / SU ML: 0.329 / Cross valid method: THROUGHOUT / ESU R Free: 0.44 / Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS
Rfactor
Num. reflection
% reflection
Selection details
Rfree
0.2286
2150
5 %
RANDOM
Rwork
0.2186
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obs
0.2191
40540
98.6 %
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Solvent computation
Ion probe radii: 0.8 Å / Shrinkage radii: 0.8 Å / VDW probe radii: 1.2 Å