Monochromator: double crystal monochromator / Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength
Wavelength: 0.9792 Å / Relative weight: 1
Reflection
Resolution: 2.38→38.6 Å / Num. obs: 58601 / % possible obs: 98.2 % / Redundancy: 4.6 % / Rmerge(I) obs: 0.066 / Χ2: 0.931 / Net I/av σ(I): 20.301 / Net I/σ(I): 10.6 / Num. measured all: 532616
Reflection shell
Diffraction-ID: 1 / Rejects: _
Resolution (Å)
Redundancy (%)
Rmerge(I) obs
Num. unique all
Χ2
% possible all
2.4-2.47
3.5
0.484
8901
0.771
91.6
2.47-2.55
4.3
0.395
9682
0.777
99.7
2.55-2.64
4.5
0.307
9676
0.778
99.9
2.64-2.75
4.6
0.249
9686
0.81
99.9
2.75-2.87
4.7
0.189
9714
0.846
100
2.87-3.02
4.8
0.146
9681
0.894
100
3.02-3.21
4.9
0.1
9706
0.978
100
3.21-3.46
4.9
0.075
9647
1.093
100
3.46-3.81
4.9
0.062
9705
1.033
99.9
3.81-4.36
4.8
0.048
9701
0.995
99.9
4.36-5.49
4.7
0.041
9688
1.022
99.8
5.49-40
4.6
0.036
9596
1.072
99
-
Processing
Software
Name
Version
Classification
HKL-2000
datascaling
REFMAC
5.8.0073
refinement
PDB_EXTRACT
3.15
dataextraction
HKL-2000
datareduction
Refinement
Method to determine structure: SAD / Resolution: 2.38→36.8 Å / Cor.coef. Fo:Fc: 0.958 / Cor.coef. Fo:Fc free: 0.934 / SU B: 15.078 / SU ML: 0.171 / Cross valid method: THROUGHOUT / σ(F): 0 / ESU R: 0.311 / ESU R Free: 0.233 / Stereochemistry target values: MAXIMUM LIKELIHOOD Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS U VALUES : WITH TLS ADDED
Rfactor
Num. reflection
% reflection
Selection details
Rfree
0.2357
3934
6.7 %
RANDOM
Rwork
0.1847
-
-
-
obs
0.1881
54667
98.36 %
-
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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