Mass: 18.015 Da / Num. of mol.: 317 / 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: 1.93 Å3/Da / Density meas: 641794.75 Mg/m3 / Density % sol: 36.22 %
Crystal grow
Temperature: 290 K / Method: vapor diffusion, hanging drop / pH: 6.5 Details: 0.1 M MES, 15% PEG 5000 MME, 0.2 M ammonium sulphate, pH 6.5
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Data collection
Diffraction
Mean temperature: 100 K
Diffraction source
Source: SYNCHROTRON / Site: PETRA III, EMBL c/o DESY / Beamline: P13 (MX1) / Wavelength: 0.979 Å
Detector
Type: DECTRIS PILATUS3 S 6M / Detector: PIXEL / Date: Oct 31, 2013
Radiation
Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength
Wavelength: 0.979 Å / Relative weight: 1
Reflection
Resolution: 1.7→79.55 Å / Num. obs: 33933 / % possible obs: 94.7 % / Redundancy: 14 % / CC1/2: 1 / Rmerge(I) obs: 0.071 / Net I/σ(I): 25.1
Reflection shell
Resolution: 1.7→1.79 Å / Redundancy: 14.3 % / Rmerge(I) obs: 0.43 / Mean I/σ(I) obs: 6.2 / Num. unique obs: 4942 / CC1/2: 0.924 / % possible all: 95.9
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Processing
Software
Name
Version
Classification
REFMAC
5.8.0158
refinement
XDS
datareduction
SCALA
datascaling
MOLREP
phasing
Refinement
Method to determine structure: SAD / Resolution: 1.7→79.55 Å / Cor.coef. Fo:Fc: 0.956 / Cor.coef. Fo:Fc free: 0.941 / SU B: 1.509 / SU ML: 0.052 / Cross valid method: THROUGHOUT / ESU R: 0.022 / ESU R Free: 0.022 / Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS
Rfactor
Num. reflection
% reflection
Selection details
Rfree
0.19609
1701
5 %
RANDOM
Rwork
0.15737
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obs
0.1593
32232
94.45 %
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Solvent computation
Ion probe radii: 0.8 Å / Shrinkage radii: 0.8 Å / VDW probe radii: 1.2 Å