Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength
Wavelength: 0.98 Å / Relative weight: 1
Reflection
Resolution: 3.1→47.8 Å / Num. obs: 8452 / % possible obs: 99.8 % / Redundancy: 12.2 % / Rsym value: 0.178 / Net I/σ(I): 13.1
Reflection shell
Resolution: 3.11→3.11 Å / Redundancy: 12.5 % / Mean I/σ(I) obs: 3.7 / Rsym value: 0.727 / % possible all: 99.2
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Processing
Software
Name
Version
Classification
REFMAC
5.8.0189
refinement
MOSFLM
datareduction
SCALA
datascaling
Auto-Rickshaw
phasing
Refinement
Resolution: 3.11→19.877 Å / Cor.coef. Fo:Fc: 0.942 / Cor.coef. Fo:Fc free: 0.874 / SU B: 27.012 / SU ML: 0.457 / Cross valid method: THROUGHOUT / ESU R Free: 0.579 / Stereochemistry target values: MAXIMUM LIKELIHOOD / Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS
Rfactor
Num. reflection
% reflection
Selection details
Rfree
0.274
1046
12.5 %
RANDOM
Rwork
0.18574
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-
-
obs
0.19691
7311
99.3 %
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Solvent computation
Ion probe radii: 0.8 Å / Shrinkage radii: 0.8 Å / VDW probe radii: 1.2 Å / Solvent model: MASK