Mass: 18.015 Da / Num. of mol.: 149 / 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: 2.91 Å3/Da / Density % sol: 57.7 %
Crystal grow
Temperature: 293 K / Method: vapor diffusion, hanging drop / pH: 7.5 Details: 100 mM HEPES pH 7.5, 18-22 % PEG 3350, 200 mM NaSCN
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Data collection
Diffraction
ID
Mean temperature (K)
Crystal-ID
Serial crystal experiment
1
100
1
N
2
100
1
N
Diffraction source
Source
Site
Beamline
ID
Wavelength (Å)
SYNCHROTRON
SOLEIL
PROXIMA1
1
0.978565
SYNCHROTRON
SOLEIL
PROXIMA2
2
0.98919
Detector
Type
ID
Detector
Date
DECTRIS EIGER X 16M
1
PIXEL
Oct 9, 2021
DECTRIS EIGER X 9M
2
PIXEL
Dec 10, 2021
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
0.978565
1
2
0.98919
1
Reflection
Entry-ID: 8B8D / CC1/2: 0.999
Resolution (Å)
Num. obs
% possible obs (%)
Redundancy (%)
Rmerge(I) obs
Rpim(I) all
Diffraction-ID
Net I/σ(I)
2.4-49
24108
99.6
13.5
0.114
0.046
1
11.4
2.79-48
15170
99.2
10.2
2
10.2
Reflection shell
Resolution (Å)
Redundancy (%)
Num. unique obs
CC1/2
Diffraction-ID
% possible all
2.4-2.46
13.9
1742
0.62
1
99.4
2.79-2.87
10
988
0.657
2
89.3
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Processing
Software
Name
Version
Classification
REFMAC
5.8.0258
refinement
PDB_EXTRACT
3.27
dataextraction
XDS
datareduction
Aimless
datascaling
SHELXCD
phasing
Refinement
Method to determine structure: SAD / Resolution: 2.4→48.71 Å / Cor.coef. Fo:Fc: 0.941 / Cor.coef. Fo:Fc free: 0.908 / SU B: 10.234 / SU ML: 0.238 / Cross valid method: THROUGHOUT / σ(F): 0 / ESU R: 0.505 / ESU R Free: 0.352 / Stereochemistry target values: MAXIMUM LIKELIHOOD Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS U VALUES : REFINED INDIVIDUALLY
Rfactor
Num. reflection
% reflection
Selection details
Rfree
0.3106
1020
5.3 %
RANDOM
Rwork
0.2283
-
-
-
obs
0.2329
18296
79.78 %
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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
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