Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength
Wavelength: 0.97915 Å / Relative weight: 1
Reflection
Resolution: 1.95→50 Å / Num. obs: 36544 / % possible obs: 99.6 % / Redundancy: 3.5 % / Rmerge(I) obs: 0.041 / Χ2: 0.797 / Net I/av σ(I): 25.65 / Net I/σ(I): 11 / Num. measured all: 129203
Reflection shell
Diffraction-ID: 1 / Rejects: _
Resolution (Å)
Redundancy (%)
Rmerge(I) obs
Num. unique all
Χ2
% possible all
1.95-1.98
2.9
0.345
1780
0.607
96.7
1.98-2.02
3.1
0.299
1809
0.712
99.7
2.02-2.06
3.3
0.258
1833
0.674
99.9
2.06-2.1
3.6
0.231
1805
0.811
100
2.1-2.15
3.6
0.18
1829
0.768
99.9
2.15-2.2
3.6
0.158
1808
0.806
99.9
2.2-2.25
3.6
0.145
1831
0.872
99.9
2.25-2.31
3.6
0.118
1788
0.802
99.8
2.31-2.38
3.6
0.098
1837
0.801
99.9
2.38-2.46
3.6
0.082
1820
0.841
100
2.46-2.54
3.6
0.074
1799
0.859
99.9
2.54-2.65
3.6
0.063
1843
0.854
99.9
2.65-2.77
3.6
0.052
1832
0.856
99.9
2.77-2.91
3.6
0.042
1849
0.82
100
2.91-3.1
3.6
0.035
1836
0.745
100
3.1-3.33
3.6
0.032
1830
0.734
100
3.33-3.67
3.6
0.03
1844
0.829
100
3.67-4.2
3.6
0.033
1854
0.998
99.9
4.2-5.29
3.6
0.028
1860
0.737
100
5.29-50
3.4
0.027
1857
0.728
96.3
-
Processing
Software
Name
Version
Classification
REFMAC
5.8.0124
refinement
SCALEPACK
datascaling
PDB_EXTRACT
3.15
dataextraction
HKL-3000
datareduction
HKL-3000
phasing
SBC-Collect
datacollection
Refinement
Method to determine structure: SAD / Resolution: 1.95→50 Å / Cor.coef. Fo:Fc: 0.957 / Cor.coef. Fo:Fc free: 0.927 / SU B: 8.32 / SU ML: 0.106 / Cross valid method: THROUGHOUT / ESU R Free: 0.157 Stereochemistry target values: MAXIMUM LIKELIHOOD WITH PHASES Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS
Rfactor
Num. reflection
% reflection
Selection details
Rfree
0.22045
1679
5 %
RANDOM
Rwork
0.16045
-
-
-
obs
0.16353
32076
91.98 %
-
Solvent computation
Ion probe radii: 0.8 Å / Shrinkage radii: 0.8 Å / VDW probe radii: 1.2 Å / Solvent model: MASK