Mass: 18.015 Da / Num. of mol.: 595 / 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: 2.49 Å3/Da / Density % sol: 50.66 % / Description: NONE
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Data collection
Diffraction
Mean temperature: 100 K
Diffraction source
Source: ROTATING ANODE / Wavelength: 1.5418
Detector
Type: RIGAKU RAXIS-IV / Detector: IMAGE PLATE
Radiation
Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength
Wavelength: 1.5418 Å / Relative weight: 1
Reflection
Resolution: 1.85→20 Å / Num. obs: 41605 / % possible obs: 99.9 % / Observed criterion σ(I): 2 / Redundancy: 16 % / Rmerge(I) obs: 0.09 / Net I/σ(I): 25.2
Reflection shell
Resolution: 1.85→1.95 Å / Redundancy: 15.4 % / Rmerge(I) obs: 0.38 / Mean I/σ(I) obs: 7.2 / % possible all: 100
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Processing
Software
Name
Version
Classification
REFMAC
5.5.0109
refinement
MOSFLM
datareduction
SCALA
datascaling
SHELX
CDE
phasing
Refinement
Method to determine structure: SAD Starting model: NONE Resolution: 1.85→78.39 Å / Cor.coef. Fo:Fc: 0.956 / Cor.coef. Fo:Fc free: 0.928 / SU B: 2.059 / SU ML: 0.063 / Cross valid method: THROUGHOUT / ESU R: 0.129 / ESU R Free: 0.122 / Stereochemistry target values: MAXIMUM LIKELIHOOD Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS. U VALUES REFINED INDIVIDUALLY
Rfactor
Num. reflection
% reflection
Selection details
Rfree
0.20033
2093
5 %
RANDOM
Rwork
0.16123
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obs
0.16316
39485
99.82 %
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Solvent computation
Ion probe radii: 0.8 Å / Shrinkage radii: 0.8 Å / VDW probe radii: 1.4 Å / Solvent model: MASK