Monochromator: double crystal / Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength
Wavelength: 0.9788 Å / Relative weight: 1
Reflection
Resolution: 2.1→50 Å / Num. obs: 16668 / % possible obs: 99.8 % / Redundancy: 3.8 % / Biso Wilson estimate: 24.69 Å2 / Rmerge(I) obs: 0.115 / Χ2: 1.21 / Net I/av σ(I): 11.741 / Net I/σ(I): 8.7 / Num. measured all: 64051
Reflection shell
Diffraction-ID: 1 / Rejects: _
Resolution (Å)
Redundancy (%)
Rmerge(I) obs
Mean I/σ(I) obs
Num. unique all
Χ2
% possible all
2.1-2.18
3.9
0.423
3
1634
1.023
99.9
2.18-2.26
3.9
0.357
1635
1.024
99.8
2.26-2.37
3.9
0.295
1641
1.107
99.8
2.37-2.49
3.9
0.256
1648
1.14
99.9
2.49-2.65
3.9
0.206
1646
1.254
99.8
2.65-2.85
3.9
0.165
1648
1.32
99.9
2.85-3.14
3.9
0.127
1661
1.254
100
3.14-3.59
3.8
0.093
1673
1.184
99.9
3.59-4.52
3.8
0.084
1699
1.106
99.9
4.52-50
3.6
0.062
1783
1.703
99.5
-
Processing
Software
Name
Version
Classification
HKL-2000
datascaling
PHENIX
refinement
PDB_EXTRACT
3.15
dataextraction
HKL-2000
datareduction
PHENIX
phasing
Refinement
Method to determine structure: SAD / Resolution: 2.102→32.637 Å / FOM work R set: 0.8641 / SU ML: 0.22 / Cross valid method: THROUGHOUT / σ(F): 1.35 / Phase error: 19.97 / Stereochemistry target values: ML Details: SF FILE CONTAINS FRIEDEL PAIRS UNDER I/F_MINUS AND I/F_PLUS COLUMNS.
Rfactor
Num. reflection
% reflection
Selection details
Rfree
0.2034
816
4.91 %
Random selection
Rwork
0.1613
15801
-
-
obs
0.1633
16617
99.81 %
-
Solvent computation
Shrinkage radii: 0.9 Å / VDW probe radii: 1.11 Å / Solvent model: FLAT BULK SOLVENT MODEL
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