Mass: 18.015 Da / Num. of mol.: 273 / 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: 2.02 Å3/Da / Density % sol: 39.06 %
Crystal grow
Temperature: 294 K / Method: vapor diffusion, hanging drop / pH: 4.5 Details: Tetragonal crystals were grown by the vapour-diffusion technique using the hanging-drop method, with 0.7-1.0 M sodium chloride and 50 mM sodium acetate buffer at pH 4.5. Derivative crystals ...Details: Tetragonal crystals were grown by the vapour-diffusion technique using the hanging-drop method, with 0.7-1.0 M sodium chloride and 50 mM sodium acetate buffer at pH 4.5. Derivative crystals containing gadolinium were obtained using concentrations of Gd-HPDO3A in the range 10-100 mM.
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Data collection
Diffraction
ID
Mean temperature (K)
Crystal-ID
1
90
1
2
90
1
Diffraction source
Source
Site
Beamline
ID
Wavelength (Å)
SYNCHROTRON
ALS
8.3.1
1
0.97934
SYNCHROTRON
ALS
12.3.1
2
0.97934
Detector
Type
ID
Detector
Date
ADSC QUANTUM 315r
1
CCD
Jun 26, 2007
ADSC QUANTUM 315
2
CCD
Jun 25, 2007
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
2
Radiation wavelength
ID
Wavelength (Å)
Relative weight
1
0.97934
1
2
1
Reflection
Resolution: 1.45→38.61 Å / Num. obs: 19784 / % possible obs: 87.8 % / Observed criterion σ(I): -3 / Redundancy: 3.4 % / Biso Wilson estimate: 11.64 Å2 / Rmerge(I) obs: 0.045 / Net I/σ(I): 17.57
Reflection shell
Resolution: 1.45→1.49 Å / Redundancy: 1.3 % / Rmerge(I) obs: 0.282 / Mean I/σ(I) obs: 1.86 / % possible all: 39
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Processing
Software
Name
Version
Classification
PHENIX
1.9_1692
refinement
Blu-Ice
datacollection
XDS
datareduction
XSCALE
datascaling
PDB_EXTRACT
3.14
dataextraction
Refinement
Method to determine structure: MOLECULAR REPLACEMENT Starting model: 1H87
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