Monochromator: graphite / Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength
Wavelength: 1.5418 Å / Relative weight: 1
Reflection
Resolution: 1.8→50 Å / Num. obs: 5478 / % possible obs: 98.7 % / Redundancy: 19.5 % / Rmerge(I) obs: 0.031 / Χ2: 1.108 / Net I/σ(I): 35.4
Reflection shell
Resolution (Å)
Redundancy (%)
Rmerge(I) obs
Num. unique all
Χ2
Diffraction-ID
% possible all
1.8-1.84
8.5
0.099
314
0.913
1
85.8
1.84-1.89
11.6
0.098
358
0.833
1
97.5
1.89-1.94
15.7
0.089
353
1.036
1
97.5
1.94-2
18.2
0.078
377
1.108
1
100
2-2.06
20.1
0.072
362
1.116
1
100
2.06-2.13
20.8
0.064
368
1.18
1
100
2.13-2.22
21.4
0.055
369
1.139
1
100
2.22-2.32
21.6
0.054
370
1.125
1
100
2.32-2.44
21.8
0.046
370
1.109
1
100
2.44-2.6
21.9
0.042
369
1.156
1
100
2.6-2.8
21.9
0.036
366
1.139
1
100
2.8-3.08
22
0.03
366
1.099
1
100
3.08-3.52
22.1
0.025
373
1.121
1
100
3.52-4.44
22
0.022
377
1.049
1
100
4.44-50
21
0.021
386
1.209
1
99
-
Phasing
Phasing
Method: SAD
Phasing MAD
D res high: 1.8 Å / D res low: 19.69 Å / FOM acentric: 0.247 / FOM centric: 0.073 / Reflection acentric: 5214 / Reflection centric: 232
Phasing MAD set
ID
Highest resolution (Å)
Lowest resolution (Å)
Power acentric
Power centric
Reflection acentric
Reflection centric
ISO_1
1.8
19.69
0
0
5214
232
ANO_1
1.8
19.69
0.749
0
5179
0
Phasing MAD set shell
ID
Resolution (Å)
Power acentric
Power centric
Reflection acentric
Reflection centric
ISO_1
6.79-19.69
0
0
88
16
ISO_1
4.95-6.79
0
0
153
15
ISO_1
4.08-4.95
0
0
191
14
ISO_1
3.56-4.08
0
0
235
16
ISO_1
3.19-3.56
0
0
257
14
ISO_1
2.92-3.19
0
0
294
16
ISO_1
2.71-2.92
0
0
312
15
ISO_1
2.54-2.71
0
0
343
16
ISO_1
2.39-2.54
0
0
352
13
ISO_1
2.27-2.39
0
0
381
17
ISO_1
2.17-2.27
0
0
405
15
ISO_1
2.08-2.17
0
0
413
14
ISO_1
2-2.08
0
0
441
15
ISO_1
1.92-2
0
0
450
16
ISO_1
1.86-1.92
0
0
466
10
ISO_1
1.8-1.86
0
0
433
10
ANO_1
6.79-19.69
1.621
0
88
0
ANO_1
4.95-6.79
1.576
0
153
0
ANO_1
4.08-4.95
1.037
0
191
0
ANO_1
3.56-4.08
1.005
0
235
0
ANO_1
3.19-3.56
0.978
0
257
0
ANO_1
2.92-3.19
0.995
0
294
0
ANO_1
2.71-2.92
0.921
0
312
0
ANO_1
2.54-2.71
0.972
0
343
0
ANO_1
2.39-2.54
0.863
0
352
0
ANO_1
2.27-2.39
0.784
0
381
0
ANO_1
2.17-2.27
0.648
0
405
0
ANO_1
2.08-2.17
0.55
0
413
0
ANO_1
2-2.08
0.494
0
441
0
ANO_1
1.92-2
0.365
0
448
0
ANO_1
1.86-1.92
0.289
0
460
0
ANO_1
1.8-1.86
0.193
0
406
0
Phasing MAD set site
Cartn x: 13.529 Å / Cartn y: 14.745 Å / Cartn z: 10.011 Å / Atom type symbol: S / B iso: 24.53 / Occupancy: 1.63
Phasing MAD shell
Resolution (Å)
FOM acentric
FOM centric
Reflection acentric
Reflection centric
6.79-19.69
0.517
0.132
88
16
4.95-6.79
0.453
0.071
153
15
4.08-4.95
0.392
0.078
191
14
3.56-4.08
0.354
0.056
235
16
3.19-3.56
0.377
0.078
257
14
2.92-3.19
0.368
0.087
294
16
2.71-2.92
0.341
0.095
312
15
2.54-2.71
0.3
0.087
343
16
2.39-2.54
0.265
0.074
352
13
2.27-2.39
0.245
0.054
381
17
2.17-2.27
0.201
0.089
405
15
2.08-2.17
0.192
0.04
413
14
2-2.08
0.174
0.046
441
15
1.92-2
0.152
0.06
450
16
1.86-1.92
0.121
0.048
466
10
1.8-1.86
0.117
0.046
433
10
Phasing dm
Method: Solvent flattening and Histogram matching / Reflection: 5446
Phasing dm shell
Resolution (Å)
Delta phi final
FOM
Reflection
4.02-100
69.4
0.899
506
3.18-4.02
71.8
0.94
503
2.78-3.18
70.5
0.92
503
2.52-2.78
68.3
0.911
504
2.34-2.52
66.7
0.922
505
2.2-2.34
70.2
0.926
508
2.09-2.2
82.1
0.922
501
2-2.09
79.5
0.919
502
1.92-2
79.9
0.916
502
1.8-1.92
83.1
0.843
912
-
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
JDirector
datacollection
HKL-2000
datareduction
HKL-2000
datascaling
Refinement
Method to determine structure: SAD / Resolution: 1.8→19.69 Å / Cor.coef. Fo:Fc: 0.956 / Cor.coef. Fo:Fc free: 0.938 / WRfactor Rfree: 0.225 / WRfactor Rwork: 0.179 / Occupancy max: 1 / Occupancy min: 0.5 / SU B: 5.203 / SU ML: 0.083 / Cross valid method: THROUGHOUT / σ(F): 0 / ESU R Free: 0.119 / 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
0.2089
247
4.5 %
RANDOM
Rwork
0.1775
-
-
-
obs
0.1789
5444
98.82 %
-
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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