Mass: 18.015 Da / Num. of mol.: 493 / Source method: isolated from a natural source / Formula: H2O
-
Experimental details
-
Experiment
Experiment
Method: X-RAY DIFFRACTION / Number of used crystals: 1
-
Sample preparation
Crystal
Density Matthews: 2.07 Å3/Da / Density % sol: 40.52 %
Crystal grow
Temperature: 293 K / pH: 8 Details: 0.1 M SPG buffer, 25% w/v PEG1500, pH 8.0, VAPOR DIFFUSION, temperature 393K
-
Data collection
Diffraction
ID
Mean temperature (K)
Crystal-ID
1
100
1
2
100
1
Diffraction source
Source
Site
Beamline
ID
Wavelength
SYNCHROTRON
ESRF
BM14
1
0.97627
SYNCHROTRON
ESRF
ID29
2
0.9792
Detector
Type
ID
Detector
Date
MARMOSAIC 225 mm CCD
1
CCD
Aug 31, 2011
PSI PILATUS 6M
2
PIXEL
May 5, 2011
Radiation
ID
Monochromator
Protocol
Monochromatic (M) / Laue (L)
Scattering type
Wavelength-ID
1
Si(111)
SINGLEWAVELENGTH
M
x-ray
1
2
Si(111)
SINGLEWAVELENGTH
M
x-ray
1
Radiation wavelength
ID
Wavelength (Å)
Relative weight
1
0.97627
1
2
0.9792
1
Reflection
Resolution: 1.65→47.59 Å / Num. obs: 73090 / % possible obs: 97 % / Observed criterion σ(I): 0 / Redundancy: 4.1 % / Rmerge(I) obs: 0.054 / Net I/σ(I): 10.2
Reflection shell
Resolution: 1.65→1.74 Å / Redundancy: 4.2 % / Rmerge(I) obs: 0.51 / Mean I/σ(I) obs: 2.3 / % possible all: 96.8
-
Processing
Software
Name
Version
Classification
PHENIX
1.8.2_1309
refinement
REFMAC
5.5.0109
refinement
MOSFLM
datareduction
SCALA
datascaling
AutoSol
phasing
Refinement
Method to determine structure: SAD / Resolution: 1.65→45.234 Å / Cor.coef. Fo:Fc: 0.961 / Cor.coef. Fo:Fc free: 0.946 / SU ML: 0.18 / σ(F): 1.33 / Phase error: 22.46 / Stereochemistry target values: ML / Details: HYDROGENS HAVE BEEN ADDED IN THE BINDING POSITIONS
Rfactor
Num. reflection
% reflection
Rfree
0.2246
3661
5.01 %
Rwork
0.1932
-
-
obs
0.1948
73002
96.65 %
Solvent computation
Shrinkage radii: 0.9 Å / VDW probe radii: 1.11 Å / Solvent model: FLAT BULK SOLVENT MODEL
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