Mass: 18.015 Da / Num. of mol.: 57 / 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: 1.8 Å3/Da / Density % sol: 31.81 %
Crystal grow
Temperature: 293 K / Method: vapor diffusion, hanging drop / pH: 6 Details: 10% MPD (2-methyl-2,4-pentanediol), 40 mM sodium cacodylate pH 6.0, 12 mM spermine tetrahydrochloride, and 80 mM strontium (II) chloride , VAPOR DIFFUSION, HANGING DROP, temperature 293K
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Data collection
Diffraction
ID
Mean temperature (K)
Crystal-ID
1
100
1
2
1
Diffraction source
Source
Site
Beamline
ID
Wavelength (Å)
SYNCHROTRON
ALS
8.2.2
1
1
SYNCHROTRON
ALS
8.2.1
2
1
Detector
Type
ID
Detector
Date
ADSC QUANTUM 315
1
CCD
Jan 10, 2013
ADSC QUANTUM 315r
2
CCD
Radiation
Monochromator: Double Crystal Si (111) / Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Resolution: 1.32→1.37 Å / Redundancy: 10.4 % / Rmerge(I) obs: 0.225 / Mean I/σ(I) obs: 8.28 / Num. unique all: 480 / % possible all: 84.7
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Processing
Software
Name
Version
Classification
HKL-2000
datacollection
ACORN
phasing
REFMAC
5.6.0117
refinement
HKL-2000
datareduction
HKL-2000
datascaling
Refinement
Method to determine structure: AB INITIO PHASING / Resolution: 1.32→25.91 Å / Cor.coef. Fo:Fc: 0.961 / Cor.coef. Fo:Fc free: 0.949 / SU B: 1.022 / SU ML: 0.042 / Cross valid method: THROUGHOUT / σ(F): -3 / ESU R: 0.064 / ESU R Free: 0.069 / Stereochemistry target values: MAXIMUM LIKELIHOOD / Details: HYDROGENS HAVE BEEN USED IF PRESENT IN THE INPUT
Rfactor
Num. reflection
% reflection
Selection details
Rfree
0.22753
256
4.5 %
RANDOM
Rwork
0.18843
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-
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obs
0.19016
5463
97.08 %
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all
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5626
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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