Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength
Wavelength: 1 Å / Relative weight: 1
Reflection
Resolution: 1.72→47.65 Å / Num. obs: 24349 / % possible obs: 99.8 % / Observed criterion σ(I): -3 / Redundancy: 6.3 % / Biso Wilson estimate: 39.176 Å2 / CC1/2: 0.999 / Rmerge(I) obs: 0.06 / Net I/σ(I): 14.51
Reflection shell
Resolution (Å)
Rmerge(I) obs
Mean I/σ(I) obs
CC1/2
Diffraction-ID
% possible all
1.72-1.76
1.379
1.3
0.572
1
100
1.76-1.81
1.184
1.64
0.72
1
99.8
1.81-1.87
0.94
2.11
0.805
1
99.6
1.87-1.92
0.536
3.54
0.905
1
99.9
1.92-1.99
0.372
5.21
0.943
1
99.9
1.99-2.06
0.281
6.7
0.965
1
100
2.06-2.13
0.211
8.93
0.98
1
100
2.13-2.22
0.18
10.17
0.984
1
99.8
2.22-2.32
0.137
13.36
0.992
1
99.9
2.32-2.43
0.098
16.46
0.996
1
99.8
2.43-2.56
0.089
18.65
0.996
1
99.9
2.56-2.72
0.072
22
0.996
1
99.9
2.72-2.91
0.063
23.99
0.997
1
99.8
2.91-3.14
0.053
28.96
0.998
1
99.9
3.14-3.44
0.049
32.27
0.997
1
99.7
3.44-3.85
0.044
34.91
0.998
1
99.7
3.85-4.44
0.041
34.45
0.998
1
98.9
4.44-5.44
0.038
37.23
0.999
1
99.6
5.44-7.69
0.034
35.17
0.999
1
99.6
7.69-47.65
0.026
35.76
0.999
1
99.4
-
Processing
Software
Name
Version
Classification
NB
XSCALE
datascaling
PDB_EXTRACT
3.2
dataextraction
REFMAC
5.6.0081
refinement
XDS
datareduction
PHASER
phasing
Refinement
Method to determine structure: MOLECULAR REPLACEMENT Starting model: inhouse model Resolution: 1.72→47.65 Å / Cor.coef. Fo:Fc: 0.967 / Cor.coef. Fo:Fc free: 0.947 / SU B: 3.144 / SU ML: 0.097 / Cross valid method: THROUGHOUT / σ(F): 0 / ESU R: 0.123 / ESU R Free: 0.124 Details: 3-Chloro-phenoxymethyl not well defined by electron density; could be mixture of 2-(3-Chloro-phenoxymethyl)-4-methyl-5-(2H-pyrazol-3-yl)-thiazole and molecule derived from starting material, ...Details: 3-Chloro-phenoxymethyl not well defined by electron density; could be mixture of 2-(3-Chloro-phenoxymethyl)-4-methyl-5-(2H-pyrazol-3-yl)-thiazole and molecule derived from starting material, e.g. 4-methyl-5-(2H-pyrazol-3-yl)-thiazole. orientation of chloro-substituent rather certain.
Rfactor
Num. reflection
% reflection
Selection details
Rfree
0.2426
1195
5.2 %
RANDOM
Rwork
0.1964
-
-
-
obs
0.1988
22006
95.11 %
-
Solvent computation
Ion probe radii: 0.8 Å / Shrinkage radii: 0.8 Å / VDW probe radii: 1.2 Å
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