Redundancy: 12.9 % / Av σ(I) over netI: 43.17 / Number: 725323 / Rmerge(I) obs: 0.065 / Χ2: 1 / D res high: 2.7 Å / D res low: 50 Å / Num. obs: 56039 / % possible obs: 100
Diffraction reflection shell
Highest resolution (Å)
Lowest resolution (Å)
% possible obs (%)
ID
Rmerge(I) obs
Chi squared
Redundancy
5.81
50
99.6
1
0.035
1.02
12.7
4.62
5.81
100
1
0.041
0.973
13
4.03
4.62
100
1
0.044
0.958
13
3.66
4.03
100
1
0.055
1.036
13
3.4
3.66
100
1
0.071
1.035
13
3.2
3.4
100
1
0.098
1.031
13
3.04
3.2
100
1
0.133
1.032
13
2.91
3.04
100
1
0.187
0.984
12.9
2.8
2.91
100
1
0.255
0.954
12.9
2.7
2.8
100
1
0.352
0.938
12.9
Reflection
Resolution: 2.7→50 Å / Num. obs: 56039 / % possible obs: 100 % / Redundancy: 12.9 % / Rmerge(I) obs: 0.065 / Χ2: 0.996 / Net I/σ(I): 12.4
Reflection shell
Resolution (Å)
Redundancy (%)
Rmerge(I) obs
Num. unique all
Χ2
% possible all
2.7-2.8
12.9
0.352
5606
0.938
100
2.8-2.91
12.9
0.255
5605
0.954
100
2.91-3.04
12.9
0.187
5594
0.984
100
3.04-3.2
13
0.133
5582
1.032
100
3.2-3.4
13
0.098
5634
1.031
100
3.4-3.66
13
0.071
5589
1.035
100
3.66-4.03
13
0.055
5591
1.036
100
4.03-4.62
13
0.044
5603
0.958
100
4.62-5.81
13
0.041
5624
0.973
100
5.81-50
12.7
0.035
5611
1.02
99.6
-
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: 2.7→42.39 Å / Cor.coef. Fo:Fc: 0.936 / Cor.coef. Fo:Fc free: 0.893 / Occupancy max: 1 / Occupancy min: 0.5 / SU B: 9.23 / SU ML: 0.186 / Cross valid method: THROUGHOUT / σ(F): 0 / ESU R: 0.316 / ESU R Free: 0.262 / 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
0.256
1500
5 %
RANDOM
Rwork
0.205
-
-
-
obs
0.208
30163
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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