Mass: 18.015 Da / Num. of mol.: 48 / 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: 2.59 Å3/Da / Density % sol: 52.45 %
Crystal grow
Temperature: 293 K / Method: vapor diffusion, hanging drop / Details: ammonium acetate, BIS-TRIS propane / PH range: 6.9-7.0
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Data collection
Diffraction
ID
Mean temperature (K)
Crystal-ID
1
95
1
2
95
1
Diffraction source
Source
Site
Beamline
ID
Wavelength (Å)
SYNCHROTRON
Photon Factory
AR-NE3A
1
1
SYNCHROTRON
Photon Factory
AR-NE3A
2
0.9644
Detector
Type
ID
Detector
Date
ADSC QUANTUM 270
1
CCD
Nov 24, 2014
ADSC QUANTUM 270
2
CCD
Nov 24, 2014
Radiation
ID
Protocol
Monochromatic (M) / Laue (L)
Scattering type
Wavelength-ID
1
SINGLEWAVELENGTH
M
x-ray
1
2
SINGLEWAVELENGTH
M
x-ray
2
Radiation wavelength
ID
Wavelength (Å)
Relative weight
1
1
1
2
0.9644
1
Reflection
Entry-ID: 5B52
Resolution (Å)
Num. obs
% possible obs (%)
Redundancy (%)
Rmerge(I) obs
Diffraction-ID
Net I/σ(I)
2.3-100
7892
99.6
13.9
0.048
1
57.2
2.8-100
4486
99.8
13.8
0.09
2
32.1
Reflection shell
Resolution (Å)
Redundancy (%)
Rmerge(I) obs
Mean I/σ(I) obs
Diffraction-ID
% possible all
2.3-2.38
13.4
0.632
4.1
1
100
2.8-2.9
13.1
0.976
2.7
2
100
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Processing
Software
Name
Version
Classification
REFMAC
5.8.0073
refinement
MOLREP
modelbuilding
HKL-2000
datascaling
PHASER
phasing
HKL-2000
dataprocessing
Refinement
Method to determine structure: SAD / Resolution: 2.3→52.03 Å / Cor.coef. Fo:Fc: 0.927 / Cor.coef. Fo:Fc free: 0.881 / SU B: 8.811 / SU ML: 0.2 / Cross valid method: THROUGHOUT / ESU R: 0.309 / ESU R Free: 0.257 / Stereochemistry target values: MAXIMUM LIKELIHOOD / Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS
Rfactor
Num. reflection
% reflection
Selection details
Rfree
0.29624
344
4.6 %
RANDOM
Rwork
0.24178
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obs
0.24457
7109
95.74 %
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Solvent computation
Ion probe radii: 0.8 Å / Shrinkage radii: 0.8 Å / VDW probe radii: 1.2 Å / Solvent model: MASK