Source: SYNCHROTRON / Site: ALBA / Beamline: XALOC / Wavelength: 0.97926 Å
Detector
Type: DECTRIS PILATUS3 S 6M / Detector: PIXEL / Date: Jun 23, 2016
Radiation
Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength
Wavelength: 0.97926 Å / Relative weight: 1
Reflection
Resolution: 3.53→60.96 Å / Num. obs: 4716 / % possible obs: 99.5 % / Redundancy: 9.7 % / CC1/2: 0.99 / Rmerge(I) obs: 0.081 / Net I/σ(I): 9.7
Reflection shell
Resolution: 3.53→3.87 Å / Redundancy: 9.7 % / Rmerge(I) obs: 0.435 / Mean I/σ(I) obs: 2.4 / Num. unique obs: 1077 / CC1/2: 0.99 / % possible all: 99.1
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Processing
Software
Name
Version
Classification
REFMAC
5.8.0158
refinement
XDS
datascaling
XDS
datareduction
Aimless
datascaling
Coot
modelbuilding
Refinement
Method to determine structure: MOLECULAR REPLACEMENT / Resolution: 3.53→60.96 Å / Cor.coef. Fo:Fc: 0.93 / Cor.coef. Fo:Fc free: 0.897 / SU B: 31.962 / SU ML: 0.441 / Cross valid method: THROUGHOUT / ESU R Free: 0.552 / Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS
Rfactor
Num. reflection
% reflection
Selection details
Rfree
0.26861
238
5.1 %
RANDOM
Rwork
0.22512
-
-
-
obs
0.2273
4432
99.43 %
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Solvent computation
Ion probe radii: 0.8 Å / Shrinkage radii: 0.8 Å / VDW probe radii: 1.2 Å