Mass: 18.015 Da / Num. of mol.: 62 / 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: 1.46 Å3/Da / Density % sol: 15.5 %
Crystal grow
Temperature: 293 K / Method: vapor diffusion, hanging drop Details: 8 mg/ml of ENTH2 in a buffer containing 10 % (v/v) isopropanol, 20 % PEG 4000 and 0.1 M Hepes pH 7.5
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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: 1.2395 Å
Detector
Type: MARRESEARCH / Detector: CCD / Date: Oct 3, 2011
Radiation
Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength
Wavelength: 1.2395 Å / Relative weight: 1
Reflection
Resolution: 1.84→66 Å / Num. obs: 8733 / % possible obs: 99.2 % / Redundancy: 6.4 % / Net I/σ(I): 23.6
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Processing
Software
Name
Version
Classification
REFMAC
5.8.0158
refinement
XDS
datareduction
SCALA
datascaling
MOLREP
phasing
Refinement
Resolution: 1.84→33.46 Å / Cor.coef. Fo:Fc: 0.962 / Cor.coef. Fo:Fc free: 0.939 / SU B: 3.382 / SU ML: 0.102 / Cross valid method: THROUGHOUT / ESU R: 0.167 / ESU R Free: 0.152 / Stereochemistry target values: MAXIMUM LIKELIHOOD / Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS
Rfactor
Num. reflection
% reflection
Selection details
Rfree
0.22152
428
4.7 %
RANDOM
Rwork
0.16534
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obs
0.16795
8733
99.42 %
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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