Mass: 18.015 Da / Num. of mol.: 222 / 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: 3.48 Å3/Da / Density % sol: 64.66 %
Crystal grow
Temperature: 293 K / Method: vapor diffusion, hanging drop Details: 1 microL of AaGAL stock at 7.3 mg/ml concentration in 50 mM acetate pH 4.0 mixed with 3 microL reservoir solution equilibrated over 1.0 mL reservoir consisting of 0.1 M calcium chloride, 0.1 ...Details: 1 microL of AaGAL stock at 7.3 mg/ml concentration in 50 mM acetate pH 4.0 mixed with 3 microL reservoir solution equilibrated over 1.0 mL reservoir consisting of 0.1 M calcium chloride, 0.1 M sodium acetate pH 4.5 and 30 % PEG 3000 at room temperature.
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Data collection
Diffraction
Mean temperature: 100 K / Serial crystal experiment: N
Diffraction source
Source: SYNCHROTRON / Site: MAX II / Beamline: I911-2 / Wavelength: 1.03973 Å
Detector
Type: MAR CCD 165 mm / Detector: CCD / Date: Jun 30, 2011
Radiation
Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength
Wavelength: 1.03973 Å / Relative weight: 1
Reflection
Resolution: 2.69→50 Å / Num. obs: 29998 / % possible obs: 98.5 % / Redundancy: 15.9 % / Rmerge(I) obs: 0.132 / Net I/σ(I): 23.6
Reflection shell
Resolution: 2.69→2.76 Å / Rmerge(I) obs: 0.595 / Num. unique obs: 2095 / % possible all: 94.3
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Processing
Software
Name
Version
Classification
REFMAC
5.8.0135
refinement
XDS
datareduction
XSCALE
datascaling
PHASER
phasing
Refinement
Method to determine structure: MOLECULAR REPLACEMENT Starting model: 1FOB
Resolution: 2.69→47.17 Å / Cor.coef. Fo:Fc: 0.963 / Cor.coef. Fo:Fc free: 0.913 / SU B: 9.14 / SU ML: 0.181 / Cross valid method: THROUGHOUT / ESU R: 0.401 / ESU R Free: 0.259 / Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS
Rfactor
Num. reflection
% reflection
Selection details
Rfree
0.21056
1517
5.1 %
RANDOM
Rwork
0.1449
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obs
0.14825
28480
98.46 %
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Solvent computation
Ion probe radii: 0.8 Å / Shrinkage radii: 0.8 Å / VDW probe radii: 1.2 Å