Mass: 18.015 Da / Num. of mol.: 808 / 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: 3.47 Å3/Da / Density % sol: 64.5 % / Description: hexagonal bypyramid
Crystal grow
Temperature: 298 K / Method: vapor diffusion, sitting drop Details: 0.1 M sodium citrate, 0.1 M Li2SO4, 0.6 M (NH3)2SO4, 5%(v/v) glycerol PH range: 5.6-6.0
Monochromator: Numerical link type Si(111) double crystal monochromator Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength
Wavelength: 1 Å / Relative weight: 1
Reflection
Resolution: 1.6→50 Å / Num. obs: 163884 / % possible obs: 100 % / Redundancy: 7.9 % / Rsym value: 0.043 / Net I/σ(I): 37.3
Reflection shell
Resolution: 1.6→1.63 Å / Redundancy: 7.6 % / Rmerge(I) obs: 0.411 / Mean I/σ(I) obs: 2.9 / % possible all: 100
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Processing
Software
Name
Version
Classification
REFMAC
5.8.0107
refinement
HKL-2000
datareduction
HKL-2000
datascaling
PHENIX
phasing
Coot
modelbuilding
Refinement
Method to determine structure: SAD / Resolution: 1.6→31.14 Å / Cor.coef. Fo:Fc: 0.976 / Cor.coef. Fo:Fc free: 0.969 / SU B: 1.267 / SU ML: 0.043 / Cross valid method: THROUGHOUT / ESU R: 0.06 / ESU R Free: 0.062 / Stereochemistry target values: MAXIMUM LIKELIHOOD / Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS
Rfactor
Num. reflection
% reflection
Selection details
Rfree
0.17722
8191
5 %
RANDOM
Rwork
0.15611
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obs
0.15719
155047
99.64 %
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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