Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength
Wavelength: 1 Å / Relative weight: 1
Reflection
Resolution: 2.07→42.66 Å / Num. obs: 83053 / % possible obs: 99.6 % / Redundancy: 7 % / Rmerge(I) obs: 0.051 / Net I/σ(I): 22.3
Reflection shell
Resolution: 2.07→2.12 Å / Redundancy: 6.2 % / Rmerge(I) obs: 0.245 / Mean I/σ(I) obs: 7.2 / % possible all: 98.4
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Processing
Software
Name
Version
Classification
REFMAC
5.8.0189
refinement
MOSFLM
datareduction
SCALA
datascaling
MOLREP
phasing
Refinement
Resolution: 2.07→40.93 Å / Cor.coef. Fo:Fc: 0.956 / Cor.coef. Fo:Fc free: 0.924 / SU B: 11.548 / SU ML: 0.139 / Cross valid method: THROUGHOUT / ESU R: 0.217 / ESU R Free: 0.189 / Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS
Rfactor
Num. reflection
% reflection
Selection details
Rfree
0.24177
4180
5 %
RANDOM
Rwork
0.18561
-
-
-
obs
0.18839
78808
99.47 %
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Solvent computation
Ion probe radii: 0.8 Å / Shrinkage radii: 0.8 Å / VDW probe radii: 1.2 Å