Mass: 18.015 Da / Num. of mol.: 314 / 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: 2.37 Å3/Da / Density % sol: 48 % / Description: Rectangle shape
Crystal grow
Temperature: 293 K / Method: vapor diffusion, sitting drop / pH: 7 / Details: 100 mM HEPES-Na pH 7.0, 1.0 M lithium sulphate
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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: 0.9763 Å
Detector
Type: DECTRIS EIGER X 16M / Detector: PIXEL / Date: Oct 2, 2017
Radiation
Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength
Wavelength: 0.9763 Å / Relative weight: 1
Reflection
Resolution: 1.3→75.33 Å / Num. obs: 164237 / % possible obs: 97.9 % / Redundancy: 6.9 % / Biso Wilson estimate: 21.04 Å2 / Net I/σ(I): 19.9
Reflection shell
Resolution: 1.3→1.33 Å / % possible all: 96.1
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Processing
Software
Name
Version
Classification
REFMAC
5.8.0158
refinement
XDS
datareduction
Aimless
datascaling
Auto-Rickshaw
phasing
Refinement
Method to determine structure: SAD / Resolution: 1.3→75.33 Å / Cor.coef. Fo:Fc: 0.967 / Cor.coef. Fo:Fc free: 0.955 / SU B: 0.797 / SU ML: 0.033 / Cross valid method: THROUGHOUT / ESU R: 0.047 / ESU R Free: 0.048 / Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS
Rfactor
Num. reflection
% reflection
Selection details
Rfree
0.19767
8701
5 %
RANDOM
Rwork
0.17818
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obs
0.17917
164237
97.93 %
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Solvent computation
Ion probe radii: 0.8 Å / Shrinkage radii: 0.8 Å / VDW probe radii: 1.2 Å