Mass: 18.015 Da / Num. of mol.: 222 / 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
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Sample preparation
Crystal
Density Matthews: 1.56 Å3/Da / Density % sol: 20.96 %
Crystal grow
Temperature: 294 K / Method: vapor diffusion, hanging drop / Details: 0.1M HEPES, pH 7.5, 15% PEG 3350
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Data collection
Diffraction
Mean temperature: 100 K
Diffraction source
Source: ROTATING ANODE / Type: RIGAKU / Wavelength: 1.54 Å
Detector
Type: MAR scanner 345 mm plate / Detector: IMAGE PLATE / Date: Jul 1, 2013
Radiation
Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength
Wavelength: 1.54 Å / Relative weight: 1
Reflection
Resolution: 1.6→50 Å / Num. obs: 27403 / % possible obs: 97.6 % / Redundancy: 3.2 % / Net I/σ(I): 15.3
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Processing
Software
Name
Version
Classification
REFMAC
5.8.0107
refinement
DENZO
datareduction
SCALEPACK
datascaling
MOLREP
phasing
Refinement
Resolution: 1.6→44.21 Å / Cor.coef. Fo:Fc: 0.96 / Cor.coef. Fo:Fc free: 0.947 / SU B: 2.556 / SU ML: 0.085 / Cross valid method: THROUGHOUT / ESU R: 0.109 / ESU R Free: 0.106 / Stereochemistry target values: MAXIMUM LIKELIHOOD / Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS
Rfactor
Num. reflection
% reflection
Selection details
Rfree
0.23345
1373
5 %
RANDOM
Rwork
0.19844
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obs
0.20018
26014
97.08 %
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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