Mass: 18.015 Da / Num. of mol.: 12 / 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: 3 Å3/Da / Density % sol: 58.97 %
Crystal grow
Temperature: 277 K / Method: vapor diffusion, hanging drop / pH: 7.5 Details: 0.1 M HEPES, pH 7.5, 3.0 M sodium formate, soaked in crystallization buffer + 2 mM (S)-C33 at 298K for 1 day
Type: MARMOSAIC 225 mm CCD / Detector: CCD / Date: Dec 13, 2014
Radiation
Monochromator: double-crystal Si(220) / Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength
Wavelength: 1.05 Å / Relative weight: 1
Reflection
Resolution: 2.7→100 Å / Num. obs: 42348 / % possible obs: 100 % / Redundancy: 16.2 % / Rmerge(I) obs: 0.125 / Net I/σ(I): 7.2
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Processing
Software
Name
Version
Classification
REFMAC
5.8.0073
refinement
HKL-2000
datareduction
HKL-2000
datascaling
AMoRE
phasing
Refinement
Resolution: 2.7→97.65 Å / Cor.coef. Fo:Fc: 0.935 / Cor.coef. Fo:Fc free: 0.912 / SU B: 8.135 / SU ML: 0.162 / Cross valid method: THROUGHOUT / ESU R: 0.305 / ESU R Free: 0.233 / Stereochemistry target values: MAXIMUM LIKELIHOOD / Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS
Rfactor
Num. reflection
% reflection
Selection details
Rfree
0.23119
2041
4.8 %
RANDOM
Rwork
0.20529
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obs
0.20654
40214
99.78 %
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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