Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength
Wavelength: 0.9792 Å / Relative weight: 1
Reflection
Redundancy: 6.3 % / Av σ(I) over netI: 14.11 / Number: 88176 / Rmerge(I) obs: 0.119 / Χ2: 1.07 / D res high: 2.5 Å / D res low: 90 Å / Num. obs: 14100 / % possible obs: 100
Diffraction reflection shell
Highest resolution (Å)
Lowest resolution (Å)
% possible obs (%)
ID
Rmerge(I) obs
Chi squared
Redundancy
5.39
90
99.6
1
0.064
1.054
6.4
4.27
5.39
100
1
0.061
1.058
6.1
3.73
4.27
100
1
0.081
0.973
6.2
3.39
3.73
100
1
0.113
1.109
6.3
3.15
3.39
100
1
0.146
1.114
6.2
2.96
3.15
100
1
0.19
1.057
6.3
2.82
2.96
100
1
0.248
1.071
6.3
2.69
2.82
100
1
0.326
1.092
6.3
2.59
2.69
100
1
0.394
1.067
6.3
2.5
2.59
100
1
0.471
1.073
6.2
Reflection
Resolution: 2.3→90 Å / Num. obs: 8975 / % possible obs: 90.9 % / Redundancy: 6 % / Rmerge(I) obs: 0.131 / Χ2: 1.06 / Net I/σ(I): 7.5
Reflection shell
Resolution (Å)
Redundancy (%)
Rmerge(I) obs
Num. unique all
Χ2
Diffraction-ID
% possible all
2.3-2.38
5.9
0.493
912
1.217
1
93.6
2.38-2.48
6
0.398
890
1.101
1
93.2
2.48-2.59
6.1
0.351
903
1.058
1
92.5
2.59-2.73
6
0.248
907
1.025
1
92.8
2.73-2.9
6
0.189
895
1.099
1
92.1
2.9-3.12
6.1
0.14
882
0.966
1
91.3
3.12-3.44
6.1
0.104
893
1.059
1
90.8
3.44-3.93
6.1
0.09
891
1.034
1
90.2
3.93-4.95
6.1
0.076
895
1.063
1
88.4
4.95-90
6
0.048
907
0.982
1
84.7
-
Phasing
Phasing
Method: SAD
Phasing MAD
D res high: 2.5 Å / D res low: 19.97 Å / FOM : 0.259 / FOM acentric: 0.266 / FOM centric: 0.22 / Reflection: 7608 / Reflection acentric: 6455 / Reflection centric: 1153
Phasing MAD set
Highest resolution: 2.5 Å / Lowest resolution: 19.97 Å
ID
R cullis acentric
R cullis centric
Loc acentric
Loc centric
Power acentric
Power centric
Reflection acentric
Reflection centric
1
1.92
1
0
0
0
0
6455
1153
2
0.97
0.93
13.1
19.1
0.47
0.35
6332
1144
Phasing MAD set shell
ID
Resolution (Å)
R cullis acentric
R cullis centric
Loc acentric
Loc centric
Power acentric
Power centric
Reflection acentric
Reflection centric
1
10.66-19.97
1.33
1
0
0
0
0
55
49
1
7.27-10.66
1.32
1
0.1
0
0
0
160
72
1
5.52-7.27
2.24
1
0.1
0
0
0
324
99
1
4.45-5.52
1.36
1
0
0
0
0
529
132
1
3.72-4.45
1.31
1
0
0
0
0
808
160
1
3.2-3.72
1.78
1
0
0
0
0
1127
188
1
2.81-3.2
2.88
1
0
0
0
0
1518
212
1
2.5-2.81
7.01
1
0
0
0
0
1934
241
2
10.66-19.97
0.95
0.82
16.3
22.5
0.97
0.86
55
49
2
7.27-10.66
0.93
0.85
15
22.5
0.99
0.69
160
72
2
5.52-7.27
0.85
0.83
13.3
17.7
0.98
0.67
324
99
2
4.45-5.52
0.93
0.89
14.3
19.3
0.73
0.45
528
132
2
3.72-4.45
0.97
0.96
16.4
22.1
0.51
0.29
807
160
2
3.2-3.72
0.97
0.97
13.9
20.6
0.44
0.24
1124
188
2
2.81-3.2
0.98
0.98
12.2
18.6
0.37
0.2
1508
211
2
2.5-2.81
0.99
0.99
11.4
14.8
0.27
0.18
1826
233
Phasing MAD set site
ID
Atom type symbol
B iso
Fract x
Fract y
Fract z
Occupancy
1
Hg
43.628
0.596
0.151
0.29
0
2
Hg
45.058
0.595
0.151
0.29
0.107
Phasing MAD shell
Resolution (Å)
FOM
FOM acentric
FOM centric
Reflection
Reflection acentric
Reflection centric
10.66-19.97
0.578
0.622
0.528
104
55
49
7.27-10.66
0.535
0.582
0.432
232
160
72
5.52-7.27
0.554
0.593
0.426
423
324
99
4.45-5.52
0.452
0.486
0.318
661
529
132
3.72-4.45
0.336
0.363
0.2
968
808
160
3.2-3.72
0.266
0.28
0.186
1315
1127
188
2.81-3.2
0.189
0.197
0.132
1730
1518
212
2.5-2.81
0.114
0.119
0.075
2175
1934
241
Phasing dm
Method: Solvent flattening and Histogram matching / Reflection: 7608
Phasing dm shell
Resolution (Å)
Delta phi final
FOM
Reflection
6.37-100
56.4
0.738
503
5.01-6.37
56.7
0.786
502
4.35-5.01
53.2
0.777
506
3.95-4.35
60.4
0.711
504
3.66-3.95
61.2
0.689
501
3.43-3.66
73.4
0.501
520
3.25-3.43
75.4
0.522
511
3.11-3.25
71.1
0.471
504
2.98-3.11
77.3
0.545
508
2.88-2.98
77.7
0.46
506
2.78-2.88
80.6
0.539
503
2.7-2.78
78.4
0.38
506
2.63-2.7
80.2
0.447
502
2.57-2.63
83.1
0.373
504
2.5-2.57
79.8
0.393
528
-
Processing
Software
Name
Version
Classification
NB
DENZO
datareduction
SCALEPACK
datascaling
MLPHARE
phasing
DM
6
phasing
REFMAC
refinement
PDB_EXTRACT
3.005
dataextraction
ADSC
Quantum
datacollection
Refinement
Method to determine structure: SAD / Resolution: 2.3→80.58 Å / Cor.coef. Fo:Fc: 0.942 / Cor.coef. Fo:Fc free: 0.9 / WRfactor Rfree: 0.231 / WRfactor Rwork: 0.183 / Occupancy max: 1 / Occupancy min: 0.4 / FOM work R set: 0.843 / SU B: 14.222 / SU ML: 0.156 / SU R Cruickshank DPI: 0.382 / SU Rfree: 0.243 / TLS residual ADP flag: LIKELY RESIDUAL / Cross valid method: THROUGHOUT / σ(F): 0 / ESU R: 0.382 / ESU R Free: 0.243 / Stereochemistry target values: MAXIMUM LIKELIHOOD Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS; U VALUES: RESIDUAL ONLY
Rfactor
Num. reflection
% reflection
Selection details
Rfree
0.234
435
4.9 %
RANDOM
Rwork
0.188
-
-
-
obs
0.19
8966
90.68 %
-
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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