Mass: 18.015 Da / Num. of mol.: 160 / 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: 2.46 Å3/Da / Density % sol: 49.93 %
Crystal grow
Temperature: 277 K / Method: vapor diffusion, hanging drop Details: 0.2 M CaCl, 0.1 M HEPES, pH 7.5, 10 mM betaine hydrochloride, and 28% PEG 400; 0.2 M KCl, 0.05 M HEPES pH7.5, 10 mM barium chloride, and 33% 5/4 PO/OH
Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength
Wavelength: 0.987 Å / Relative weight: 1
Reflection
Resolution: 2.2→25 Å / Num. obs: 51875 / % possible obs: 87.42 % / Redundancy: 6.2 % / Net I/σ(I): 7.9
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Processing
Software
Name
Version
Classification
REFMAC
5.7.0029
refinement
Coot
modelbuilding
SHELXD
phasing
SHARP
phasing
HKL-2000
datascaling
HKL-2000
datareduction
Refinement
Resolution: 2.2→25 Å / Cor.coef. Fo:Fc: 0.917 / Cor.coef. Fo:Fc free: 0.895 / SU B: 6.744 / SU ML: 0.169 / Cross valid method: THROUGHOUT / ESU R: 0.353 / ESU R Free: 0.25 / Stereochemistry target values: MAXIMUM LIKELIHOOD / Details: HYDROGENS HAVE BEEN USED IF PRESENT IN THE INPUT
Rfactor
Num. reflection
% reflection
Selection details
Rfree
0.275
2636
5.1 %
RANDOM
Rwork
0.24385
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obs
0.24542
49239
87.42 %
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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: BABINET MODEL WITH MASK