Monochromator: SI(111) / Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength
Wavelength: 0.82656 Å / Relative weight: 1
Reflection
Highest resolution: 0.89 Å / Num. obs: 64302 / % possible obs: 99.2 % / Observed criterion σ(I): -3 / Biso Wilson estimate: 7.483 Å2 / Rmerge(I) obs: 0.061 / Net I/σ(I): 20.91
Reflection shell
Diffraction-ID: 1
Resolution (Å)
Highest resolution (Å)
Rmerge(I) obs
Mean I/σ(I) obs
Num. measured obs
Num. unique obs
% possible all
0.89-0.99
0.202
8.9
75164
16991
97.1
0.99-1
0.145
13.87
8424
1436
100
1-1.1
0.101
17.55
67624
11226
100
1.1-1.5
0.065
24.38
128629
20711
99.9
1.5-2
0.063
31.08
59787
7938
99.9
2-3
0.061
38.39
39355
4132
100
3-5
0.037
35.96
9070
1434
99.9
5-8
0.038
34.17
1848
315
99.7
8-12
0.029
32.77
398
82
100
12-25
0.029
29.55
140
33
100
25
0.018
25.31
13
4
100
-
Processing
Software
Name
Version
Classification
NB
XSCALE
datascaling
REFMAC
5.6.0077
refinement
PDB_EXTRACT
3.1
dataextraction
Refinement
Method to determine structure: FOURIER SYNTHESIS / Resolution: 0.89→34.84 Å / Cor.coef. Fo:Fc: 0.983 / Cor.coef. Fo:Fc free: 0.98 / Occupancy max: 1 / Occupancy min: 0.3 / SU B: 0.247 / SU ML: 0.007 / Cross valid method: THROUGHOUT / σ(F): 0 / ESU R Free: 0.014 / Stereochemistry target values: MAXIMUM LIKELIHOOD Details: HYDROGENS HAVE BEEN USED IF PRESENT IN THE INPUT U VALUES : REFINED INDIVIDUALLY
Rfactor
Num. reflection
% reflection
Selection details
Rfree
0.1159
3259
5.1 %
RANDOM
Rwork
0.1028
-
-
-
obs
0.1034
64298
99.15 %
-
Solvent computation
Ion probe radii: 0.8 Å / Shrinkage radii: 0.8 Å / VDW probe radii: 1.2 Å / Solvent model: BABINET MODEL WITH MASK
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