Mass: 18.015 Da / Num. of mol.: 552 / 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: 1.75 Å3/Da / Density % sol: 29.89 %
Crystal grow
Temperature: 293 K / Method: vapor diffusion, sitting drop Details: 0.1 M MES pH 6.0 to 7.0, 15% to 22% w/v PEG 3350, 0.02 M Calcium chloride dihydrate, 0.02 M Cadmium chloride hydrate and 0.02 M Cobalt(II) chloride hexahydrate
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Data collection
Diffraction
Mean temperature: 100 K
Diffraction source
Source: ROTATING ANODE / Type: BRUKER AXS MICROSTAR / Wavelength: 1.54188 Å
Detector
Type: Bruker Platinum 135 / Detector: CCD / Date: Feb 11, 2016 / Details: HELIOS MIRRORS
Radiation
Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength
Wavelength: 1.54188 Å / Relative weight: 1
Reflection
Resolution: 1.85→50 Å / Num. obs: 34979 / % possible obs: 99.9 % / Redundancy: 6.6 % / Rsym value: 0.1198 / Net I/σ(I): 9
Reflection shell
Resolution: 1.95→7.85 Å / Redundancy: 5.1 % / Mean I/σ(I) obs: 2 / Num. unique obs: 5040 / Rsym value: 0.5017 / % possible all: 100
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Processing
Software
Name
Version
Classification
REFMAC
5.8.0158
refinement
PROTEUM PLUS
datacollection
SAINT
datareduction
CRANK2
phasing
Refinement
Method to determine structure: SAD / Resolution: 1.85→69.26 Å / Cor.coef. Fo:Fc: 0.962 / Cor.coef. Fo:Fc free: 0.926 / SU B: 3.397 / SU ML: 0.1 / Cross valid method: THROUGHOUT / ESU R: 0.135 / ESU R Free: 0.137 / Stereochemistry target values: MAXIMUM LIKELIHOOD / Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS
Rfactor
Num. reflection
% reflection
Selection details
Rfree
0.21863
1722
4.9 %
RANDOM
Rwork
0.16077
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obs
0.16365
33131
99.67 %
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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