Type: MARMOSAIC 300 mm CCD / Detector: CCD / Date: May 11, 2010 / Details: Mirrors
Radiation
Monochromator: double crystal monochromator / Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength
Wavelength: 0.97904 Å / Relative weight: 1
Reflection
Resolution: 1.85→50 Å / Num. obs: 52506 / % possible obs: 97.8 % / Redundancy: 3.9 % / Rmerge(I) obs: 0.068 / Χ2: 3.332 / Net I/σ(I): 17.7
Reflection shell
Resolution (Å)
Redundancy (%)
Rmerge(I) obs
Num. unique all
Χ2
Diffraction-ID
% possible all
1.85-1.89
3.9
0.509
3410
1.011
1
96.8
1.89-1.94
3.9
0.351
3476
1.06
1
96.2
1.94-1.99
3.9
0.298
3487
1.108
1
97.1
1.99-2.05
3.9
0.23
3429
1.158
1
96.9
2.05-2.12
3.9
0.193
3499
1.282
1
97
2.12-2.19
3.9
0.154
3499
1.323
1
97.4
2.19-2.28
3.9
0.123
3515
1.475
1
97.6
2.28-2.39
3.9
0.107
3468
1.656
1
97.7
2.39-2.51
3.9
0.094
3523
1.907
1
97.9
2.51-2.67
3.9
0.086
3493
2.355
1
98.1
2.67-2.87
3.9
0.072
3521
3
1
98.4
2.87-3.16
3.9
0.061
3543
4.452
1
98.6
3.16-3.62
3.9
0.048
3553
5.118
1
98.9
3.62-4.56
3.9
0.043
3553
6.346
1
99.1
4.56-50
3.9
0.058
3537
16.324
1
99.3
-
Phasing
Phasing
Method: SAD
Phasing MAD
D res high: 1.85 Å / D res low: 36.86 Å / FOM acentric: 0.393 / FOM centric: 0 / Reflection acentric: 52474 / Reflection centric: 0
Phasing MAD set
ID
R cullis acentric
R cullis centric
Highest resolution (Å)
Lowest resolution (Å)
Reflection acentric
Reflection centric
ISO_1
0
0
1.85
36.86
52474
0
ANO_1
0.649
0
1.85
36.86
52387
0
Phasing MAD set shell
ID
Resolution (Å)
R cullis acentric
R cullis centric
Reflection acentric
Reflection centric
ISO_1
8.08-36.86
0
0
630
0
ISO_1
5.78-8.08
0
0
1099
0
ISO_1
4.74-5.78
0
0
1441
0
ISO_1
4.12-4.74
0
0
1664
0
ISO_1
3.69-4.12
0
0
1908
0
ISO_1
3.37-3.69
0
0
2079
0
ISO_1
3.12-3.37
0
0
2248
0
ISO_1
2.92-3.12
0
0
2433
0
ISO_1
2.75-2.92
0
0
2603
0
ISO_1
2.61-2.75
0
0
2728
0
ISO_1
2.49-2.61
0
0
2845
0
ISO_1
2.39-2.49
0
0
2979
0
ISO_1
2.29-2.39
0
0
3124
0
ISO_1
2.21-2.29
0
0
3163
0
ISO_1
2.14-2.21
0
0
3366
0
ISO_1
2.07-2.14
0
0
3451
0
ISO_1
2.01-2.07
0
0
3503
0
ISO_1
1.95-2.01
0
0
3629
0
ISO_1
1.9-1.95
0
0
3765
0
ISO_1
1.85-1.9
0
0
3816
0
ANO_1
8.08-36.86
0.31
0
618
0
ANO_1
5.78-8.08
0.295
0
1097
0
ANO_1
4.74-5.78
0.336
0
1441
0
ANO_1
4.12-4.74
0.369
0
1663
0
ANO_1
3.69-4.12
0.407
0
1907
0
ANO_1
3.37-3.69
0.417
0
2078
0
ANO_1
3.12-3.37
0.453
0
2244
0
ANO_1
2.92-3.12
0.486
0
2430
0
ANO_1
2.75-2.92
0.528
0
2602
0
ANO_1
2.61-2.75
0.584
0
2725
0
ANO_1
2.49-2.61
0.642
0
2843
0
ANO_1
2.39-2.49
0.706
0
2975
0
ANO_1
2.29-2.39
0.778
0
3122
0
ANO_1
2.21-2.29
0.828
0
3160
0
ANO_1
2.14-2.21
0.875
0
3362
0
ANO_1
2.07-2.14
0.904
0
3443
0
ANO_1
2.01-2.07
0.936
0
3498
0
ANO_1
1.95-2.01
0.958
0
3620
0
ANO_1
1.9-1.95
0.969
0
3757
0
ANO_1
1.85-1.9
0.987
0
3802
0
Phasing MAD set site
ID
Cartn x (Å)
Cartn y (Å)
Cartn z (Å)
Atom type symbol
B iso
Occupancy
1
0.256
-0.184
0.907
SE
25.14
1.67
2
9.703
24.761
-11.4
SE
24.89
1.56
3
4.579
17.79
-25.377
SE
32.54
1.52
4
-7.663
-7.766
6.304
SE
36.65
1.37
5
17.557
17.029
-16.564
SE
34.83
1.3
6
25.505
12.03
-18.202
SE
38.05
1.01
7
5.62
-6.938
14.724
SE
44.53
1.31
8
-15.698
-11.717
8.181
SE
54.2
0.89
9
1.789
16.478
-7.298
SE
40.27
0.79
10
8.105
-8.716
-3.053
SE
42.88
0.76
11
21.473
-6.376
-3.012
SE
23.85
0.52
12
-11.535
18.85
-7.743
SE
27.09
0.57
Phasing MAD shell
Resolution (Å)
FOM acentric
FOM centric
Reflection acentric
Reflection centric
8.08-36.86
0.642
0
630
0
5.78-8.08
0.631
0
1099
0
4.74-5.78
0.599
0
1441
0
4.12-4.74
0.579
0
1664
0
3.69-4.12
0.561
0
1908
0
3.37-3.69
0.56
0
2079
0
3.12-3.37
0.562
0
2248
0
2.92-3.12
0.546
0
2433
0
2.75-2.92
0.53
0
2603
0
2.61-2.75
0.493
0
2728
0
2.49-2.61
0.47
0
2845
0
2.39-2.49
0.437
0
2979
0
2.29-2.39
0.39
0
3124
0
2.21-2.29
0.362
0
3163
0
2.14-2.21
0.316
0
3366
0
2.07-2.14
0.282
0
3451
0
2.01-2.07
0.245
0
3503
0
1.95-2.01
0.224
0
3629
0
1.9-1.95
0.202
0
3765
0
1.85-1.9
0.174
0
3816
0
Phasing dm
Method: Solvent flattening and Histogram matching / Reflection: 52473
Phasing dm shell
Resolution (Å)
Delta phi final
FOM
Reflection
8.62-100
58.9
0.868
522
6.54-8.62
54.8
0.92
680
5.48-6.54
54.8
0.936
845
4.81-5.48
51.2
0.938
987
4.33-4.81
52.8
0.943
1114
3.98-4.33
53.7
0.95
1217
3.7-3.98
53.7
0.943
1309
3.47-3.7
54.5
0.935
1415
3.28-3.47
54.3
0.936
1449
3.12-3.28
55.6
0.922
1566
2.98-3.12
57.9
0.916
1655
2.85-2.98
55.7
0.915
1705
2.74-2.85
55.9
0.911
1800
2.65-2.74
56.8
0.909
1842
2.56-2.65
57.9
0.901
1907
2.48-2.56
58
0.903
1996
2.41-2.48
59
0.903
2021
2.34-2.41
63.9
0.909
2069
2.28-2.34
63.1
0.907
2140
2.22-2.28
64.5
0.906
2216
2.17-2.22
66.3
0.907
2258
2.12-2.17
68.4
0.904
2287
2.08-2.12
69.4
0.91
2350
2.03-2.08
72.8
0.909
2395
1.99-2.03
73.2
0.9
2451
1.95-1.99
76.9
0.9
2481
1.92-1.95
76.1
0.898
2504
1.88-1.92
79.7
0.872
2620
1.85-1.88
81.5
0.799
2672
-
Processing
Software
Name
Version
Classification
NB
DENZO
datareduction
SCALEPACK
datascaling
SHARP
phasing
DM
6.1
phasing
REFMAC
refmac_5.6.0081
refinement
PDB_EXTRACT
3.1
dataextraction
MxDC
datacollection
HKL-2000
datareduction
HKL-2000
datascaling
Refinement
Method to determine structure: SAD / Resolution: 1.85→33.94 Å / Cor.coef. Fo:Fc: 0.959 / Cor.coef. Fo:Fc free: 0.948 / Occupancy max: 1 / Occupancy min: 0.38 / SU B: 4.654 / SU ML: 0.077 / Cross valid method: THROUGHOUT / σ(F): 0 / ESU R Free: 0.114 / Stereochemistry target values: MAXIMUM LIKELIHOOD Details: HYDROGENS HAVE BEEN USED IF PRESENT IN THE INPUT. U VALUES WITH TLS ADDED.
Rfactor
Num. reflection
% reflection
Selection details
Rfree
0.2116
2672
5.1 %
RANDOM
Rwork
0.187
-
-
-
obs
0.1882
52470
97.78 %
-
Solvent computation
Ion probe radii: 0.8 Å / Shrinkage radii: 0.8 Å / VDW probe radii: 1.2 Å / Solvent model: BABINET MODEL WITH MASK
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