Mass: 18.015 Da / Num. of mol.: 173 / 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: 2.27 Å3/Da / Density % sol: 45.85 %
Crystal grow
Temperature: 298 K / Method: vapor diffusion, hanging drop / pH: 5 Details: 16-18% PEG 6000, 0.1 M Citrate, 0.9-1.0M LiCl2, pH 5.0, vapor diffusion, hanging drop, temperature 298K
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Data collection
Diffraction
ID
Mean temperature (K)
Crystal-ID
1
100
1
2
100
1
3
100
1
4
100
1
Diffraction source
Source
Site
Beamline
ID
Wavelength (Å)
SYNCHROTRON
ALS
8.3.1
1
1.11587
SYNCHROTRON
SSRL
BL11-1
2
1.06698
SYNCHROTRON
SSRL
BL9-2
3
1.13993
SYNCHROTRON
SSRL
BL11-1
4
0.91889
Detector
Type
ID
Detector
Date
ADSC Q315r
1
CCD
Aug 26, 2009
MARCCD 325
2
CCD
Apr 9, 2009
MARCCD 325
3
CCD
Apr 15, 2009
MARCCD 325
4
CCD
Apr 9, 2009
Radiation
ID
Protocol
Monochromatic (M) / Laue (L)
Scattering type
Wavelength-ID
1
SINGLEWAVELENGTH
M
x-ray
1
2
SINGLEWAVELENGTH
M
x-ray
1
3
SINGLEWAVELENGTH
M
x-ray
1
4
SINGLEWAVELENGTH
M
x-ray
1
Radiation wavelength
ID
Wavelength (Å)
Relative weight
1
1.11587
1
2
1.06698
1
3
1.13993
1
4
0.91889
1
Reflection
Redundancy: 6.5 % / Av σ(I) over netI: 31.98 / Number: 207054 / Rmerge(I) obs: 0.148 / Χ2: 2.67 / D res high: 1.84 Å / D res low: 50 Å / Num. obs: 31736 / % possible obs: 98.4
Diffraction reflection shell
Highest resolution (Å)
Lowest resolution (Å)
% possible obs (%)
ID
Rmerge(I) obs
Chi squared
Redundancy
4.99
50
99.9
1
0.095
2.683
17
3.96
4.99
99.8
1
0.123
2.822
17.9
3.46
3.96
99.5
1
0.213
2.87
18
3.15
3.46
99.7
1
0.268
2.674
10.7
2.92
3.15
98.9
1
0.085
4.594
4
2.75
2.92
99.2
1
0.099
3.972
4
2.61
2.75
99
1
0.118
3.48
4.1
2.5
2.61
98.7
1
0.136
3.112
4
2.4
2.5
98.5
1
0.164
2.722
4
2.32
2.4
99.4
1
0.193
2.447
4
2.25
2.32
98
1
0.22
2.469
4
2.18
2.25
97.4
1
0.236
2.301
4
2.12
2.18
98.6
1
0.273
2.218
4
2.07
2.12
98
1
0.315
1.982
4
2.03
2.07
97.1
1
0.377
2.004
4
1.98
2.03
98.9
1
0.432
1.881
4
1.94
1.98
96
1
0.532
1.704
4
1.91
1.94
98.8
1
0.736
2.101
4
1.87
1.91
96.1
1
0.956
1.642
4
1.84
1.87
95.7
1
1.611
3.8
Reflection
Resolution: 1.84→50 Å / Num. obs: 31736 / % possible obs: 98.4 % / Redundancy: 6.5 % / Rmerge(I) obs: 0.076 / Χ2: 2.669 / Net I/σ(I): 11