Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength
Wavelength: 1 Å / Relative weight: 1
Reflection
Resolution: 3.05→50 Å / Num. obs: 16082 / % possible obs: 99.3 % / Redundancy: 8.7 % / Rmerge(I) obs: 0.153 / Χ2: 1.401 / Net I/av σ(I): 16 / Net I/σ(I): 6.1 / Num. measured all: 139786
Reflection shell
Diffraction-ID: 1 / Rejects: 0
Resolution (Å)
Redundancy (%)
Rmerge(I) obs
Num. unique all
Χ2
% possible all
3.05-3.1
8.7
0.692
798
1.291
99.9
3.1-3.16
8.9
0.6
781
1.41
100
3.16-3.22
8.7
0.563
800
1.396
100
3.22-3.29
9
0.483
776
1.427
100
3.29-3.36
8.9
0.394
801
1.332
99.8
3.36-3.43
8.8
0.321
792
1.323
100
3.43-3.52
9
0.293
787
1.409
99.9
3.52-3.62
8.8
0.237
788
1.332
99.9
3.62-3.72
8.8
0.199
794
1.414
99.7
3.72-3.84
8.8
0.179
795
1.345
99.6
3.84-3.98
8.8
0.147
794
1.321
99.9
3.98-4.14
8.8
0.12
801
1.309
99.6
4.14-4.33
8.8
0.102
800
1.312
99.6
4.33-4.56
8.7
0.1
807
1.404
99
4.56-4.84
8.7
0.098
801
1.474
99.3
4.84-5.21
8.6
0.108
807
1.703
99.1
5.21-5.74
8.6
0.129
807
1.788
98.7
5.74-6.57
8.4
0.112
830
1.591
98.5
6.57-8.27
8.1
0.06
833
1.271
97.5
8.27-50
8
0.038
890
1.181
96.3
-
Processing
Software
Name
Version
Classification
SCALEPACK
datascaling
REFMAC
5.8.0073
refinement
PDB_EXTRACT
3.15
dataextraction
Refinement
Resolution: 3.05→50 Å / Cor.coef. Fo:Fc: 0.932 / Cor.coef. Fo:Fc free: 0.917 / SU B: 30.849 / SU ML: 0.283 / Cross valid method: THROUGHOUT / σ(F): 0 / ESU R Free: 0.381 / Stereochemistry target values: MAXIMUM LIKELIHOOD Details: HYDROGENS HAVE BEEN USED IF PRESENT IN THE INPUT U VALUES : WITH TLS ADDED
Rfactor
Num. reflection
% reflection
Selection details
Rfree
0.2329
806
5 %
RANDOM
Rwork
0.1986
-
-
-
obs
0.2003
15207
99.07 %
-
Solvent computation
Ion probe radii: 0.8 Å / Shrinkage radii: 0.8 Å / VDW probe radii: 1.2 Å / Solvent model: MASK
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