Type: DECTRIS EIGER R 4M / Detector: PIXEL / Date: May 1, 2018
Radiation
Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength
Wavelength: 1.54 Å / Relative weight: 1
Reflection
Resolution: 1.5→8.19 Å / Num. obs: 46462 / % possible obs: 99.7 % / Redundancy: 6.2 % / Biso Wilson estimate: 11.7 Å2 / CC1/2: 0.999 / Rpim(I) all: 0.036 / Net I/σ(I): 14.1
Reflection shell
Resolution: 1.5→1.53 Å / Redundancy: 3.4 % / Mean I/σ(I) obs: 1.3 / Num. unique obs: 2204 / CC1/2: 0.657 / Rpim(I) all: 0.506 / % possible all: 96.4
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Processing
Software
Name
Version
Classification
XDS
20180126
datareduction
Aimless
0.7.1
datascaling
REFMAC
5.8.0230
refinement
Refinement
Resolution: 1.5→8.19 Å / Cor.coef. Fo:Fc: 0.951 / Cor.coef. Fo:Fc free: 0.951 / SU B: 1.355 / SU ML: 0.049 / Cross valid method: THROUGHOUT / ESU R: 0.078 / ESU R Free: 0.076 / Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS
Rfactor
Num. reflection
% reflection
Selection details
Rfree
0.18496
2330
5 %
RANDOM
Rwork
0.15984
-
-
-
obs
0.16111
43996
99.4 %
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Solvent computation
Ion probe radii: 0.8 Å / Shrinkage radii: 0.8 Å / VDW probe radii: 1.2 Å