Mass: 18.015 Da / Num. of mol.: 2543 / 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: 3.37 Å3/Da / Density % sol: 63.5 % / Description: NONE
Crystal grow
pH: 6.5 Details: 0.12 M ALCOHOLS, 0.1 M BUFFER SYSTEM (1M MES AND 1M IMIDAZOLE) AT PH 6.5, AND 30% PRECIPITANT (COMPRISING 40% GLYCEROL AND 20% PEG4000)
Monochromator: SI(111) / Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength
Wavelength: 0.98 Å / Relative weight: 1
Reflection
Resolution: 1.65→50 Å / Num. obs: 332100 / % possible obs: 98.6 % / Redundancy: 6.7 % / Biso Wilson estimate: 18.6 Å2 / Rmerge(I) obs: 0.09 / Net I/σ(I): 20
Reflection shell
Resolution: 1.65→1.71 Å / Redundancy: 6.6 % / Rmerge(I) obs: 0.7 / Mean I/σ(I) obs: 2 / % possible all: 99.8
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Processing
Software
Name
Version
Classification
REFMAC
5.7.0029
refinement
HKL-2000
datareduction
HKL-2000
datascaling
PHENIX
phasing
Refinement
Method to determine structure: SAD Starting model: NONE Resolution: 1.65→41.62 Å / Cor.coef. Fo:Fc: 0.974 / Cor.coef. Fo:Fc free: 0.965 / SU B: 1.448 / SU ML: 0.048 / Cross valid method: THROUGHOUT / ESU R: 0.068 / ESU R Free: 0.07 / 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
0.17459
16760
5.1 %
RANDOM
Rwork
0.14959
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obs
0.15085
314654
98.4 %
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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