Mass: 18.015 Da / Num. of mol.: 358 / 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: 2.97 Å3/Da / Density % sol: 58.53 %
Crystal grow
Temperature: 277 K / Method: vapor diffusion, sitting drop / pH: 6.5 Details: 50% MPD , 300 mM NaCl, 100 mM Na Cacodylate, pH 6.5, 1 mM Spermine, and 0.43 mM Indigo Carmine
Type: MARMOSAIC 325 mm CCD / Detector: CCD / Date: Jun 27, 2016
Radiation
Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength
Wavelength: 0.98 Å / Relative weight: 1
Reflection
Resolution: 2.592→39.59 Å / Num. obs: 79965 / % possible obs: 100 % / Redundancy: 22.5 % / Biso Wilson estimate: 37.65 Å2 / CC1/2: 0.986 / Rmerge(I) obs: 0.411 / Rsym value: 0.4206 / Net I/σ(I): 18
Reflection shell
Resolution: 2.592→2.684 Å / Redundancy: 21.5 % / Rmerge(I) obs: 1.65 / Mean I/σ(I) obs: 2.61 / CC1/2: 0.548 / % possible all: 99
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Processing
Software
Name
Version
Classification
REFMAC
5.8.0135
refinement
XDS
datascaling
Coot
modelbuilding
PHASER
phasing
Aimless
datascaling
Refinement
Resolution: 2.592→39.59 Å / Cor.coef. Fo:Fc: 0.922 / Cor.coef. Fo:Fc free: 0.919 / SU B: 9.973 / SU ML: 0.2 / Cross valid method: THROUGHOUT / ESU R: 0.449 / ESU R Free: 0.246 / Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS
Rfactor
Num. reflection
% reflection
Selection details
Rfree
0.20805
4244
5 %
RANDOM
Rwork
0.16798
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obs
0.16999
79965
99.55 %
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Solvent computation
Ion probe radii: 0.8 Å / Shrinkage radii: 0.8 Å / VDW probe radii: 1.2 Å