Mass: 18.015 Da / Num. of mol.: 419 / 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: 2.7 Å3/Da / Density % sol: 54.39 %
Crystal grow
Temperature: 293 K / Method: vapor diffusion, sitting drop Details: 4.3 M SODIUM CHLORIDE, 0.1 M HEPES PH 7.5, VAPOR DIFFUSION, SITTING DROP, TEMPERATURE 293K
Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength
Wavelength: 0.987 Å / Relative weight: 1
Reflection
Resolution: 1.5→23.8 Å / Num. obs: 45567 / % possible obs: 96.3 % / Redundancy: 5.7 % / Rmerge(I) obs: 0.06 / Net I/σ(I): 40
Reflection shell
Resolution: 1.5→1.54 Å / Redundancy: 5.6 % / Rmerge(I) obs: 0.439 / Mean I/σ(I) obs: 3.1 / Num. unique all: 48479 / % possible all: 90.9
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Processing
Software
Name
Version
Classification
HKL-2000
datareduction
HKL-2000
datascaling
BALBES
phasing
REFMAC
5.8.0131
refinement
Refinement
Resolution: 1.5→23.8 Å / Cor.coef. Fo:Fc: 0.974 / Cor.coef. Fo:Fc free: 0.959 / SU B: 2.261 / SU ML: 0.038 / Cross valid method: THROUGHOUT / ESU R: 0.069 / ESU R Free: 0.065 / Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS
Rfactor
Num. reflection
% reflection
Selection details
Rfree
0.178
2910
6 %
RANDOM
Rwork
0.134
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obs
0.137
45567
96.3 %
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Solvent computation
Ion probe radii: 0.8 Å / Shrinkage radii: 0.8 Å / VDW probe radii: 1.2 Å