Mass: 18.015 Da / Num. of mol.: 665 / 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: 2.43 Å3/Da / Density % sol: 49.46 %
Crystal grow
Temperature: 277 K / Method: microbatch under oil / pH: 8.5 Details: 160 mM Magnesium chloride hexahydrate, 80 mM TRIS-HCl (pH 8.5) and 24 % w/v PEG4000, microbatch under oil, temperature 277K
Type: MAR CCD 165 mm / Detector: CCD / Date: Oct 24, 2008 / Details: Slits: Variable vertical and horizontal slits
Radiation
Monochromator: System consisting of a horizontally deflecting and focusing crystal preceded by a vertically focusing mirror. Distance from monochromator to sample is variable between 2.5 and 4.5 m. ...Monochromator: System consisting of a horizontally deflecting and focusing crystal preceded by a vertically focusing mirror. Distance from monochromator to sample is variable between 2.5 and 4.5 m. Distance from the monochromator to source is ~10.5 m. Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength
Wavelength: 0.98 Å / Relative weight: 1
Reflection
Redundancy: 6.4 % / Av σ(I) over netI: 14.24 / Number: 706932 / Rmerge(I) obs: 0.15 / Χ2: 1.01 / D res high: 1.68 Å / D res low: 30 Å / Num. obs: 110000 / % possible obs: 99.6
Diffraction reflection shell
Highest resolution (Å)
Lowest resolution (Å)
% possible obs (%)
ID
Rmerge(I) obs
Chi squared
Redundancy
3.62
30
99.9
1
0.099
1.619
7.3
2.87
3.62
100
1
0.124
1.393
7.5
2.51
2.87
100
1
0.162
1.074
7.6
2.28
2.51
100
1
0.192
1.086
7.3
2.12
2.28
100
1
0.232
1.094
6.8
1.99
2.12
100
1
0.24
0.814
6.6
1.89
1.99
99.9
1
0.319
0.823
6.3
1.81
1.89
99.6
1
0.386
0.586
5.9
1.74
1.81
99
1
0.435
0.531
5.1
1.68
1.74
97.8
1
0.487
0.483
3.9
Reflection
Resolution: 1.68→30 Å / Num. obs: 110000 / % possible obs: 99.6 % / Redundancy: 6.4 % / Rmerge(I) obs: 0.15 / Χ2: 1.012 / Net I/σ(I): 5.1
Resolution: 1.676→29.569 Å / Occupancy max: 1 / Occupancy min: 0.47 / FOM work R set: 0.895 / SU ML: 0.21 / σ(F): 0.76 / Phase error: 17.86 / Stereochemistry target values: ML Details: ANOMALOUS SCATTERER GROUPS DETAILS. NUMBER OF ANOMALOUS SCATTERER GROUPS : 1 ANOMALOUS SCATTERER GROUP : 1 SELECTION: name SE fp : -8.0000 fdp : 5.6051
Rfactor
Num. reflection
% reflection
Rfree
0.192
5569
5.09 %
Rwork
0.173
-
-
obs
0.174
109375
98.8 %
Solvent computation
Shrinkage radii: 0.9 Å / VDW probe radii: 1.11 Å / Solvent model: FLAT BULK SOLVENT MODEL / Bsol: 33.533 Å2 / ksol: 0.333 e/Å3
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