Mass: 18.015 Da / Num. of mol.: 318 / 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: 2.45 Å3/Da / Density % sol: 49.73 % / Description: HG WAS USED
Crystal grow
Details: CRYSTALS WERE GROWN IN 0.1 M MGCL2, 12% PEG 6000, 0.1 M ACETAMIDO IMINODIACETIC ACID, PH 6.5. 2-METHYL-2,4-PENTANEDIOL (MPD) AT 20% IN MOTHER LIQUOR WAS USED AS A CRYOPROTECTANT.
Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength
Wavelength: 1.282 Å / Relative weight: 1
Reflection
Resolution: 1.9→20 Å / Num. obs: 45918 / % possible obs: 99.2 % / Observed criterion σ(I): 2 / Redundancy: 10.3 % / Rmerge(I) obs: 0.07 / Net I/σ(I): 29
Reflection shell
Highest resolution: 1.9 Å / Redundancy: 7.2 % / Rmerge(I) obs: 0.5 / Mean I/σ(I) obs: 5.8 / % possible all: 1
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Processing
Software
Name
Version
Classification
REFMAC
5.4.0069
refinement
DENZO
datareduction
SCALEPACK
datascaling
SHELX
phasing
Refinement
Method to determine structure: SAD Starting model: NONE Resolution: 1.9→20 Å / Cor.coef. Fo:Fc: 0.962 / Cor.coef. Fo:Fc free: 0.933 / SU B: 4.995 / SU ML: 0.139 / Cross valid method: THROUGHOUT / ESU R: 0.158 / ESU R Free: 0.159 / Stereochemistry target values: MAXIMUM LIKELIHOOD / Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS.