Redundancy: 12.2 % / Av σ(I) over netI: 40.41 / Number: 311223 / Rmerge(I) obs: 0.071 / Χ2: 1.35 / D res high: 1.9 Å / D res low: 50 Å / Num. obs: 25516 / % possible obs: 98.1
D res high: 1.9 Å / D res low: 50 Å / FOM : 0.366 / FOM acentric: 0.369 / FOM centric: 0.278 / Reflection: 25460 / Reflection acentric: 24607 / Reflection centric: 853
Phasing MAD set
Highest resolution: 1.9 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
1.79
1
0.1
0.1
0
0
24607
853
2
0.92
0.89
8.9
13.6
0.67
0.56
21269
773
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
12.01-50
1.54
1
0.5
0.2
0
0
68
15
1
6.82-12.01
0.97
1
0.3
0.3
0
0
405
44
1
4.77-6.82
1.42
1
0.3
0.2
0
0
988
71
1
3.66-4.77
1.15
1
0.2
0.2
0
0
1854
95
1
2.97-3.66
1.39
1
0.1
0.1
0
0
2950
119
1
2.5-2.97
2.6
1
0.1
0
0
0
4381
147
1
2.16-2.5
4.26
1
0.1
0
0
0
6019
172
1
1.9-2.16
13.91
1
0
0
0
0
7942
190
2
12.01-50
0.85
1.1
16.4
27.8
1.55
1.46
68
15
2
6.82-12.01
0.88
0.72
17.2
20.5
1.25
1.43
404
43
2
4.77-6.82
0.82
0.8
14.1
17.8
1.25
1.04
987
71
2
3.66-4.77
0.88
0.86
14.8
19.5
0.91
0.49
1852
95
2
2.97-3.66
0.91
0.91
11.8
15.6
0.73
0.33
2944
119
2
2.5-2.97
0.92
0.91
8
10.4
0.65
0.36
4361
147
2
2.16-2.5
0.97
0.96
6.7
9.7
0.45
0.26
5994
172
2
1.9-2.16
0.99
0.99
6.6
9.3
0.26
0.19
4659
111
Phasing MAD set site
Atom type symbol: Se
ID
B iso
Fract x
Fract y
Fract z
Occupancy
Occupancy iso
1
41.6131
-0.27
-0.828
-0.298
5.139
0
2
42.698
-0.249
-0.812
-0.239
5.274
0
3
58.0783
-0.263
-0.796
-0.096
5.594
0
4
41.2035
-0.27
-0.828
-0.298
3.483
-0.27
5
39.5862
-0.249
-0.813
-0.238
3.601
-0.164
6
48.7269
-0.264
-0.797
-0.097
3.342
-0.216
Phasing MAD shell
Resolution (Å)
FOM
FOM acentric
FOM centric
Reflection
Reflection acentric
Reflection centric
12.01-50
0.644
0.627
0.719
83
68
15
6.82-12.01
0.675
0.683
0.599
449
405
44
4.77-6.82
0.726
0.738
0.565
1059
988
71
3.66-4.77
0.659
0.673
0.391
1949
1854
95
2.97-3.66
0.592
0.604
0.286
3069
2950
119
2.5-2.97
0.497
0.504
0.285
4528
4381
147
2.16-2.5
0.308
0.311
0.2
6191
6019
172
1.9-2.16
0.116
0.117
0.064
8132
7942
190
Phasing dm
Method: Solvent flattening and Histogram matching / Reflection: 25460
Phasing dm shell
Resolution (Å)
Delta phi final
FOM
Reflection
6.89-100
47.7
0.915
509
5.53-6.89
39.3
0.933
502
4.84-5.53
39.5
0.947
508
4.38-4.84
43.1
0.946
532
4.03-4.38
41.9
0.948
598
3.75-4.03
45.5
0.945
630
3.53-3.75
45.5
0.942
688
3.34-3.53
46.7
0.932
705
3.17-3.34
46.1
0.919
756
3.03-3.17
49.1
0.923
793
2.91-3.03
50.1
0.914
838
2.8-2.91
49.5
0.913
884
2.7-2.8
50.2
0.899
877
2.61-2.7
53.9
0.9
935
2.53-2.61
55.2
0.895
973
2.46-2.53
53.2
0.91
979
2.39-2.46
57.9
0.9
1020
2.33-2.39
59.8
0.904
1037
2.27-2.33
61.1
0.896
1086
2.22-2.27
66.4
0.935
1105
2.17-2.22
67
0.909
1124
2.12-2.17
73.7
0.915
1162
2.08-2.12
70
0.924
1167
2.04-2.08
74.4
0.923
1232
2-2.04
73.7
0.926
1236
1.96-2
82.2
0.929
1234
1.9-1.96
82.6
0.891
2350
-
Processing
Software
Name
Version
Classification
NB
DENZO
datareduction
SCALEPACK
datascaling
MLPHARE
phasing
DM
6
phasing
REFMAC
5.6.0117
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
Coot
modelbuilding
Refinement
Method to determine structure: MAD / Resolution: 1.9→50 Å / Cor.coef. Fo:Fc: 0.971 / Cor.coef. Fo:Fc free: 0.955 / Occupancy max: 1 / Occupancy min: 0.5 / SU B: 6.295 / SU ML: 0.092 / Cross valid method: THROUGHOUT / σ(F): 0 / ESU R Free: 0.141 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
0.2156
1296
5.1 %
RANDOM
Rwork
0.1685
-
-
-
all
0.1708
25516
-
-
obs
0.1708
25516
98.15 %
-
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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