Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength
Wavelength: 0.9791 Å / Relative weight: 1
Reflection
Resolution: 2.6→50 Å / Num. obs: 34842 / % possible obs: 99.9 % / Redundancy: 6.3 % / Rmerge(I) obs: 0.141 / Χ2: 1.735 / Net I/av σ(I): 17.474 / Net I/σ(I): 7.4 / Num. measured all: 219070
Reflection shell
Diffraction-ID: 1 / Rejects: _
Resolution (Å)
Redundancy (%)
Rmerge(I) obs
Num. unique all
Χ2
% possible all
2.6-2.64
5.7
0.769
1730
1.208
100
2.64-2.69
5.7
0.673
1740
1.251
99.7
2.69-2.74
5.7
0.551
1750
1.22
99.9
2.74-2.8
5.8
0.534
1747
1.241
100
2.8-2.86
5.9
0.486
1717
1.224
99.7
2.86-2.93
6
0.439
1748
1.271
100
2.93-3
6
0.364
1734
1.288
99.9
3-3.08
6.1
0.303
1756
1.328
99.9
3.08-3.17
6.2
0.242
1755
1.354
99.9
3.17-3.28
6.3
0.199
1735
1.443
100
3.28-3.39
6.4
0.165
1753
1.523
100
3.39-3.53
6.5
0.14
1726
1.616
100
3.53-3.69
6.5
0.125
1729
1.664
100
3.69-3.88
6.5
0.121
1754
2.063
100
3.88-4.13
6.5
0.109
1729
2.452
100
4.13-4.45
6.5
0.1
1754
2.901
100
4.45-4.89
6.6
0.089
1762
2.979
100
4.89-5.6
7
0.086
1737
2.47
99.9
5.6-7.05
7.1
0.076
1745
1.693
100
7.05-50
6.9
0.045
1741
1.888
98.5
-
Phasing
Phasing
Method: SAD
-
Processing
Software
Name
Version
Classification
SCALEPACK
datascaling
SHELX
phasing
REFMAC
5.8.0069
refinement
PDB_EXTRACT
3.14
dataextraction
PHENIX
modelbuilding
SHELXD
phasing
Refinement
Method to determine structure: SAD / Resolution: 2.6→29.33 Å / Cor.coef. Fo:Fc: 0.956 / Cor.coef. Fo:Fc free: 0.934 / SU B: 9.974 / SU ML: 0.11 / Cross valid method: THROUGHOUT / σ(F): 0 / ESU R: 0.052 / ESU R Free: 0.043 / Stereochemistry target values: MAXIMUM LIKELIHOOD Details: U VALUES : WITH TLS ADDED HYDROGENS HAVE BEEN USED IF PRESENT IN THE INPUT
Rfactor
Num. reflection
% reflection
Selection details
Rfree
0.209
960
5 %
RANDOM
Rwork
0.1723
18107
-
-
obs
0.1741
19067
99.94 %
-
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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