Mass: 18.015 Da / Num. of mol.: 6 / 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: 1.99 Å3/Da / Density % sol: 38.25 %
Crystal grow
Temperature: 293 K / Method: vapor diffusion, hanging drop / pH: 4.2 Details: 200 mM NaCl, 200 mM Na citrate pH 4.2 and 15% polyethylene glycol monomethylether 5000
Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength
Wavelength: 1.5418 Å / Relative weight: 1
Reflection
Resolution: 2.6→60 Å / Num. obs: 12520 / % possible obs: 99.6 % / Redundancy: 38.5 % / Biso Wilson estimate: 49.3 Å2 / CC1/2: 0.999 / Rmerge(I) obs: 0.234 / Net I/σ(I): 19.3
Reflection shell
Resolution: 2.6→2.67 Å / Redundancy: 26.2 % / Rmerge(I) obs: 1.7 / Mean I/σ(I) obs: 2.6 / Num. unique obs: 901 / CC1/2: 0.7 / % possible all: 98.9
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Processing
Software
Name
Version
Classification
REFMAC
5.8.0155
refinement
XDS
VERSIONMarch30, 2013
datareduction
XDS
VERSIONMarch30, 2013
datascaling
SHELXCD
2006/3
phasing
PHASER
2.5.6
phasing
PARROT
version1.0.2
phasing
BUCCANEER
v1.5
modelbuilding
Refinement
Method to determine structure: SAD / Resolution: 2.6→57.1 Å / Cor.coef. Fo:Fc: 0.921 / Cor.coef. Fo:Fc free: 0.868 / SU B: 15.577 / SU ML: 0.319 / Cross valid method: THROUGHOUT / ESU R: 2.61 / ESU R Free: 0.405 / Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS
Rfactor
Num. reflection
% reflection
Selection details
Rfree
0.30802
626
5 %
RANDOM
Rwork
0.23997
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obs
0.24325
11878
99.16 %
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Solvent computation
Ion probe radii: 0.8 Å / Shrinkage radii: 0.8 Å / VDW probe radii: 1.2 Å