Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength
Wavelength: 0.97625 Å / Relative weight: 1
Reflection
Resolution: 2.26→42.72 Å / Num. obs: 38373 / % possible obs: 96.7 % / Redundancy: 3.1 % / CC1/2: 0.93 / Net I/σ(I): 4.1
Reflection shell
Resolution: 2.26→2.32 Å / Redundancy: 3.3 % / Mean I/σ(I) obs: 1 / Num. unique obs: 2884 / CC1/2: 0.653 / % possible all: 98.6
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Processing
Software
Name
Version
Classification
REFMAC
5.8.0158
refinement
xia2
datareduction
XSCALE
datascaling
PHASER
phasing
Refinement
Method to determine structure: SAD / Resolution: 2.9→42.72 Å / Cor.coef. Fo:Fc: 0.907 / Cor.coef. Fo:Fc free: 0.863 / SU B: 17.143 / SU ML: 0.337 / Cross valid method: THROUGHOUT / ESU R Free: 0.463 / Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS
Rfactor
Num. reflection
% reflection
Selection details
Rfree
0.28357
949
5.2 %
RANDOM
Rwork
0.22202
-
-
-
obs
0.22521
17336
96.28 %
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Solvent computation
Ion probe radii: 0.8 Å / Shrinkage radii: 0.8 Å / VDW probe radii: 1.2 Å