Redundancy: 6.9 % / Av σ(I) over netI: 28.58 / Number: 196577 / Rmerge(I) obs: 0.068 / Χ2: 1.01 / D res high: 2.3 Å / D res low: 50 Å / Num. obs: 28506 / % possible obs: 100
Diffraction reflection shell
Highest resolution (Å)
Lowest resolution (Å)
% possible obs (%)
ID
Rmerge(I) obs
Chi squared
Redundancy
4.95
50
99.7
1
0.047
0.976
7.1
3.93
4.95
100
1
0.047
1.009
7.1
3.44
3.93
100
1
0.053
0.999
7.1
3.12
3.44
100
1
0.065
0.993
7.2
2.9
3.12
100
1
0.081
1.044
7.2
2.73
2.9
100
1
0.106
1.018
7
2.59
2.73
100
1
0.134
0.989
6.9
2.48
2.59
100
1
0.166
1.05
6.7
2.38
2.48
100
1
0.196
1.022
6.4
2.3
2.38
100
1
0.225
1.041
6.3
Reflection
Resolution: 2.3→50 Å / Num. obs: 28506 / % possible obs: 100 % / Redundancy: 6.9 % / Rmerge(I) obs: 0.068 / Χ2: 1.013 / Net I/σ(I): 15.2
Reflection shell
Resolution (Å)
Redundancy (%)
Rmerge(I) obs
Num. unique all
Χ2
% possible all
2.3-2.38
6.3
0.225
2823
1.041
100
2.38-2.48
6.4
0.196
2884
1.022
100
2.48-2.59
6.7
0.166
2819
1.05
100
2.59-2.73
6.9
0.134
2873
0.989
100
2.73-2.9
7
0.106
2857
1.018
100
2.9-3.12
7.2
0.081
2828
1.044
100
3.12-3.44
7.2
0.065
2866
0.993
100
3.44-3.93
7.1
0.053
2857
0.999
100
3.93-4.95
7.1
0.047
2826
1.009
100
4.95-50
7.1
0.047
2873
0.976
99.7
-
Processing
Software
Name
Version
Classification
NB
DENZO
datareduction
SCALEPACK
datascaling
REFMAC
5.5.0066
refinement
PDB_EXTRACT
3.005
dataextraction
Refinement
Method to determine structure: MAD / Resolution: 2.3→38.41 Å / Cor.coef. Fo:Fc: 0.945 / Cor.coef. Fo:Fc free: 0.905 / Occupancy max: 1 / Occupancy min: 0.5 / SU B: 6.043 / SU ML: 0.151 / Cross valid method: THROUGHOUT / σ(F): 0 / ESU R: 0.279 / ESU R Free: 0.229 / 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
0.245
745
5 %
RANDOM
Rwork
0.181
-
-
-
obs
0.184
14789
99.96 %
-
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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