Monochromator: SI 111 CHANNEL / Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength
Wavelength: 0.97903 Å / Relative weight: 1
Reflection
Resolution: 2.5→50 Å / Num. obs: 29446 / % possible obs: 100 % / Redundancy: 9.3 % / Rmerge(I) obs: 0.084 / Χ2: 2.122 / Net I/σ(I): 11.2
Reflection shell
Resolution (Å)
Redundancy (%)
Rmerge(I) obs
Num. unique all
Χ2
Diffraction-ID
% possible all
2.5-2.54
9.1
0.656
1442
0.912
1
100
2.54-2.59
9.2
0.581
1469
0.943
1
100
2.59-2.64
9.3
0.551
1436
0.951
1
100
2.64-2.69
9.3
0.48
1434
0.969
1
100
2.69-2.75
9.3
0.364
1467
1.003
1
100
2.75-2.82
9.4
0.318
1478
1.041
1
100
2.82-2.89
9.4
0.278
1443
1.075
1
100
2.89-2.96
9.4
0.221
1449
1.116
1
100
2.96-3.05
9.4
0.179
1462
1.181
1
100
3.05-3.15
9.4
0.145
1460
1.281
1
100
3.15-3.26
9.4
0.119
1461
1.345
1
100
3.26-3.39
9.4
0.104
1471
1.492
1
100
3.39-3.55
9.4
0.081
1481
1.671
1
100
3.55-3.73
9.4
0.071
1464
1.95
1
100
3.73-3.97
9.3
0.063
1472
2.177
1
100
3.97-4.27
9.3
0.055
1467
2.61
1
100
4.27-4.7
9.2
0.054
1495
3.249
1
99.9
4.7-5.38
9.3
0.059
1495
3.737
1
100
5.38-6.78
9.2
0.075
1514
5.296
1
100
6.78-50
8.3
0.069
1586
8.632
1
99.6
-
Processing
Software
Name
Version
Classification
NB
DENZO
datareduction
SCALEPACK
datascaling
REFMAC
refinement
PDB_EXTRACT
3.1
dataextraction
HKL-3000
datacollection
HKL-3000
datareduction
SHELXS
phasing
Refinement
Method to determine structure: SAD / Resolution: 2.5→50 Å / Cor.coef. Fo:Fc: 0.965 / Cor.coef. Fo:Fc free: 0.953 / WRfactor Rfree: 0.1978 / WRfactor Rwork: 0.1673 / Occupancy max: 1 / Occupancy min: 0.5 / FOM work R set: 0.8502 / SU B: 13.741 / SU ML: 0.146 / SU R Cruickshank DPI: 0.2586 / SU Rfree: 0.2045 / Cross valid method: THROUGHOUT / σ(F): 0 / ESU R Free: 0.205 / 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
0.2134
1475
5.1 %
RANDOM
Rwork
0.1781
-
-
-
obs
0.1799
29001
98.95 %
-
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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