Redundancy: 7.1 % / Av σ(I) over netI: 27.44 / Number: 224942 / Rmerge(I) obs: 0.062 / Χ2: 0.89 / D res high: 2.1 Å / D res low: 50 Å / Num. obs: 31606 / % possible obs: 99.8
D res high: 2.1 Å / D res low: 50 Å / FOM : 0.347 / FOM acentric: 0.371 / FOM centric: 0.164 / Reflection: 30355 / Reflection acentric: 26744 / Reflection centric: 3611
Phasing MAD set
Highest resolution: 2.1 Å / Lowest resolution: 50 Å
ID
R cullis acentric
R cullis centric
Loc acentric
Loc centric
Power acentric
Power centric
Reflection acentric
Reflection centric
1
1.49
1
0.3
0.3
0
0
26744
3611
2
0.97
0.94
37.7
53.2
0.38
0.31
17064
2636
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
12.98-50
1.05
1
0.7
0.6
0
0
72
73
1
7.46-12.98
1.14
1
0.9
0.7
0
0
419
182
1
5.23-7.46
1.57
1
0.7
0.4
0
0
1085
304
1
4.03-5.23
1.07
1
0.6
0.5
0
0
2045
419
1
3.28-4.03
1.2
1
0.4
0.3
0
0
3289
524
1
2.76-3.28
1.89
1
0.4
0.2
0
0
4866
643
1
2.39-2.76
2.25
1
0.2
0.1
0
0
6726
746
1
2.1-2.39
1.62
1
0.1
0
0
0
8242
720
2
12.98-50
0.92
0.9
55.6
60.8
0.71
0.63
68
68
2
7.46-12.98
0.91
0.89
54.9
57.3
0.61
0.55
417
178
2
5.23-7.46
0.93
0.87
38
47.6
0.74
0.55
1085
304
2
4.03-5.23
0.96
0.94
50.1
66.2
0.45
0.32
2045
419
2
3.28-4.03
0.98
0.95
44.6
62.5
0.36
0.24
3289
524
2
2.76-3.28
0.98
0.96
33.5
45.7
0.35
0.22
4866
643
2
2.39-2.76
0.99
0.98
30.8
42.9
0.26
0.15
5294
500
2
2.1-2.39
0
0
0
0
0
0
0
0
Phasing MAD set site
Atom type symbol: Se
ID
B iso
Fract x
Fract y
Fract z
Occupancy
Occupancy iso
1
21.7385
0.207
0.4
0.142
7.337
0
2
27.1598
0.037
0.369
0.187
8.417
0
3
19.1715
-0.322
0.409
0.172
6.156
0
4
22.9331
-0.151
0.447
0.131
6.679
0
5
29.882
0.257
0.4
0.017
5.067
0
6
21.0161
-0.438
0.261
0.183
4.799
0
7
34.8677
-0.312
0.247
0.161
4.382
0
8
23.8419
-0.214
0.283
0.242
4.498
0
9
33.9147
0.084
0.492
0.046
4.093
0
10
41.0733
0.122
0.384
0.015
3.72
0
11
39.1673
-0.367
0.156
0.38
4.386
0
12
66.7456
0.272
0.393
-0.095
2.032
0
13
15.7467
0.206
0.399
0.141
4.358
-0.192
14
23.0023
0.037
0.368
0.188
4.795
-0.243
15
16.7049
-0.324
0.407
0.172
3.432
-0.17
16
23.6521
-0.152
0.447
0.132
4.206
-0.226
17
41.5724
0.255
0.398
0.017
2.284
-0.276
18
22.3385
-0.437
0.261
0.18
2.438
-0.243
19
31.451
-0.313
0.247
0.161
2.52
-0.168
20
15.7014
-0.212
0.282
0.241
2.916
-0.114
21
43.6228
0.081
0.492
0.046
3.041
-0.231
22
101.4886
0.124
0.384
0.016
3.095
-0.206
23
39.662
-0.362
0.153
0.382
2.698
-0.193
24
51.364
0.266
0.392
-0.096
1.045
-0.116
Phasing MAD shell
Resolution (Å)
FOM
FOM acentric
FOM centric
Reflection
Reflection acentric
Reflection centric
12.98-50
0.443
0.574
0.314
145
72
73
7.46-12.98
0.539
0.642
0.303
601
419
182
5.23-7.46
0.623
0.696
0.364
1389
1085
304
4.03-5.23
0.548
0.609
0.249
2464
2045
419
3.28-4.03
0.535
0.585
0.221
3813
3289
524
2.76-3.28
0.484
0.523
0.193
5509
4866
643
2.39-2.76
0.305
0.33
0.08
7472
6726
746
2.1-2.39
0.105
0.114
0
8962
8242
720
Phasing dm
Method: Solvent flattening and Histogram matching / Reflection: 30355
Phasing dm shell
Resolution (Å)
Delta phi final
FOM
Reflection
8.43-100
64.6
0.52
508
6.74-8.43
51.8
0.866
506
5.8-6.74
47.7
0.893
566
5.17-5.8
43.8
0.916
639
4.71-5.17
49.4
0.917
694
4.35-4.71
48.6
0.936
766
4.06-4.35
55
0.922
816
3.83-4.06
52.9
0.923
848
3.63-3.83
50.7
0.919
914
3.46-3.63
52
0.908
964
3.31-3.46
57.1
0.9
995
3.18-3.31
54.2
0.899
1031
3.06-3.18
56.5
0.884
1077
2.95-3.06
53.9
0.885
1109
2.86-2.95
56.4
0.889
1135
2.77-2.86
59.3
0.867
1178
2.69-2.77
61
0.854
1230
2.62-2.69
62.5
0.843
1240
2.55-2.62
64.9
0.808
1279
2.49-2.55
64.6
0.823
1300
2.44-2.49
70.1
0.83
1378
2.38-2.44
72.6
0.832
1351
2.33-2.38
75.1
0.811
1387
2.28-2.33
81
0.818
1428
2.24-2.28
78.5
0.813
1375
2.2-2.24
82.4
0.813
1414
2.16-2.2
83
0.774
1324
2.1-2.16
86
0.739
1903
-
Processing
Software
Name
Version
Classification
NB
DENZO
datareduction
SCALEPACK
datascaling
MLPHARE
phasing
DM
6.1
phasing
REFMAC
refinement
PDB_EXTRACT
3.1
dataextraction
SBC-Collect
datacollection
HKL-3000
datareduction
HKL-3000
datascaling
HKL-3000
phasing
SHELXD
phasing
SHELXE
modelbuilding
SOLVE
phasing
RESOLVE
phasing
ARP/wARP
modelbuilding
CCP4
phasing
O
modelbuilding
COO
phasing
Refinement
Method to determine structure: MAD / Resolution: 2.1→37.84 Å / Cor.coef. Fo:Fc: 0.958 / Cor.coef. Fo:Fc free: 0.935 / WRfactor Rfree: 0.2122 / WRfactor Rwork: 0.1592 / Occupancy max: 1 / Occupancy min: 0.4 / FOM work R set: 0.9134 / SU B: 7.167 / SU ML: 0.096 / SU R Cruickshank DPI: 0.2045 / SU Rfree: 0.17 / Cross valid method: THROUGHOUT / σ(F): 0 / ESU R Free: 0.17 Stereochemistry target values: MAXIMUM LIKELIHOOD WITH PHASES Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS U VALUES : WITH TLS ADDED
Rfactor
Num. reflection
% reflection
Selection details
Rfree
0.2059
1518
5 %
RANDOM
Rwork
0.1594
-
-
-
all
0.1617
30241
-
-
obs
0.1617
30241
96.88 %
-
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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