Monochromator: SI 111 CHANNEL / Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength
Wavelength: 0.9792 Å / Relative weight: 1
Reflection
Redundancy: 3.3 % / Av σ(I) over netI: 15.44 / Number: 100742 / Rmerge(I) obs: 0.108 / Χ2: 1.61 / D res high: 2.45 Å / D res low: 50 Å / Num. obs: 30294 / % possible obs: 98.2
Diffraction reflection shell
Highest resolution (Å)
Lowest resolution (Å)
% possible obs (%)
ID
Rmerge(I) obs
Chi squared
Redundancy
6.65
50
95.2
1
0.056
3.486
3.3
5.28
6.65
97.6
1
0.066
2.561
3.6
4.61
5.28
97.6
1
0.064
2.533
3.1
4.19
4.61
94.6
1
0.065
2.636
2.8
3.89
4.19
96.5
1
0.075
2.316
3
3.66
3.89
95.8
1
0.086
2.293
3
3.48
3.66
96.5
1
0.096
2.237
3
3.32
3.48
96.2
1
0.118
1.966
3.2
3.2
3.32
98.5
1
0.145
1.63
3.5
3.09
3.2
99.5
1
0.18
1.519
3.6
2.99
3.09
99.1
1
0.196
1.435
3.6
2.9
2.99
98.7
1
0.214
1.353
3.6
2.83
2.9
99.6
1
0.273
1.131
3.7
2.76
2.83
99.9
1
0.287
1.063
3.7
2.7
2.76
99.9
1
0.329
0.987
3.8
2.64
2.7
99.9
1
0.382
0.868
3.7
2.59
2.64
100
1
0.418
0.782
3.6
2.54
2.59
99.9
1
0.422
0.712
3.3
2.49
2.54
99.9
1
0.451
0.706
3
2.45
2.49
99.9
1
0.435
0.676
2.5
Reflection twin
Crystal-ID
ID
Operator
Domain-ID
Fraction
1
1
H, K, L
1
0.709
1
1
K, H, -L
2
0.291
Reflection
Resolution: 2.45→50.01 Å / Num. obs: 30294 / % possible obs: 98.2 % / Redundancy: 3.3 % / Rmerge(I) obs: 0.108 / Χ2: 1.605 / Net I/σ(I): 7.7
Reflection shell
Resolution (Å)
Redundancy (%)
Rmerge(I) obs
Num. unique all
Χ2
Diffraction-ID
% possible all
2.45-2.49
2.5
0.435
1607
0.676
1
99.9
2.49-2.54
3
0.451
1476
0.706
1
99.9
2.54-2.59
3.3
0.422
1555
0.712
1
99.9
2.59-2.64
3.6
0.418
1514
0.782
1
100
2.64-2.7
3.7
0.382
1566
0.868
1
99.9
2.7-2.76
3.8
0.329
1512
0.987
1
99.9
2.76-2.83
3.7
0.287
1565
1.063
1
99.9
2.83-2.9
3.7
0.273
1470
1.131
1
99.6
2.9-2.99
3.6
0.214
1564
1.353
1
98.7
2.99-3.09
3.6
0.196
1509
1.435
1
99.1
3.09-3.2
3.6
0.18
1500
1.519
1
99.5
3.2-3.32
3.5
0.145
1523
1.63
1
98.5
3.32-3.48
3.2
0.118
1516
1.966
1
96.2
3.48-3.66
3
0.096
1483
2.237
1
96.5
3.66-3.89
3
0.086
1477
2.293
1
95.8
3.89-4.19
3
0.075
1469
2.316
1
96.5
4.19-4.61
2.8
0.065
1436
2.636
1
94.6
4.61-5.28
3.1
0.064
1523
2.533
1
97.6
5.28-6.65
3.6
0.066
1512
2.561
1
97.6
6.65-50
3.3
0.056
1517
3.486
1
95.2
-
Phasing
Phasing
Method: molecular replacement
-
Processing
Software
Name
Version
Classification
NB
DENZO
datareduction
SCALEPACK
datascaling
MOLREP
phasing
DM
phasing
REFMAC
5.6.0117
refinement
PDB_EXTRACT
3.1
dataextraction
Refinement
Method to determine structure: MOLECULAR REPLACEMENT / Resolution: 2.45→50 Å / Cor.coef. Fo:Fc: 0.933 / Cor.coef. Fo:Fc free: 0.897 / Occupancy max: 1 / Occupancy min: 0.3 / SU B: 10.904 / SU ML: 0.129 / Cross valid method: THROUGHOUT / σ(F): 0 / ESU R Free: 0.058 / Stereochemistry target values: MAXIMUM LIKELIHOOD Details: U VALUES WITH TLS ADDED. HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS.
Rfactor
Num. reflection
% reflection
Selection details
Rfree
0.2272
1524
5 %
RANDOM
Rwork
0.1882
-
-
-
obs
0.1902
30184
98.12 %
-
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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