Redundancy: 4.6 % / Av σ(I) over netI: 29.56 / Number: 286446 / Rmerge(I) obs: 0.048 / Χ2: 1.01 / D res high: 1.7 Å / D res low: 20 Å / Num. obs: 62000 / % possible obs: 98.2
Diffraction reflection shell
Highest resolution (Å)
Lowest resolution (Å)
% possible obs (%)
ID
Rmerge(I) obs
Chi squared
Redundancy
3.66
20
94.6
1
0.032
1.029
4.8
2.9
3.66
97.9
1
0.035
1.004
4.8
2.54
2.9
98.1
1
0.044
1.041
4.8
2.31
2.54
99
1
0.054
1.006
4.8
2.14
2.31
99.3
1
0.068
1.005
4.8
2.02
2.14
99.8
1
0.088
1.042
4.8
1.91
2.02
99.8
1
0.119
1.014
4.8
1.83
1.91
100
1
0.168
0.997
4.8
1.76
1.83
99.8
1
0.217
0.999
4.3
1.7
1.76
93.5
1
0.257
0.974
3.5
Reflection
Resolution: 1.7→20 Å / Num. obs: 62673 / % possible obs: 98.9 % / Redundancy: 4.7 % / Rmerge(I) obs: 0.051 / Χ2: 1.014 / Net I/σ(I): 16.5
Reflection shell
Resolution (Å)
Redundancy (%)
Rmerge(I) obs
Num. unique all
Χ2
% possible all
1.7-1.76
3.5
0.335
5885
1.003
93.2
1.76-1.83
4.3
0.277
6330
1.012
99.9
1.83-1.91
4.8
0.212
6362
1.03
100
1.91-2.02
4.8
0.146
6328
1.025
100
2.02-2.14
4.8
0.103
6341
1
100
2.14-2.31
4.8
0.077
6321
0.998
100
2.31-2.54
4.9
0.06
6354
1.036
99.8
2.54-2.9
4.9
0.047
6307
1.005
99.6
2.9-3.66
4.9
0.035
6289
1.01
99.3
3.66-20
4.8
0.032
6156
1.019
96.8
-
Phasing
Phasing
Method: MAD
-
Processing
Software
Name
Version
Classification
NB
DENZO
datareduction
SCALEPACK
datascaling
SOLVE
phasing
REFMAC
5.5.0066
refinement
PDB_EXTRACT
3.005
dataextraction
Refinement
Method to determine structure: MAD / Resolution: 1.7→19.912 Å / Cor.coef. Fo:Fc: 0.957 / Cor.coef. Fo:Fc free: 0.945 / Occupancy max: 1 / Occupancy min: 1 / SU B: 1.887 / SU ML: 0.063 / Cross valid method: THROUGHOUT / σ(F): 0 / ESU R: 0.101 / ESU R Free: 0.099 / 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
0.211
1668
5.1 %
RANDOM
Rwork
0.181
-
-
-
obs
0.182
32966
99.35 %
-
Solvent computation
Ion probe radii: 0.8 Å / Shrinkage radii: 0.8 Å / VDW probe radii: 1.4 Å / Solvent model: MASK
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