Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength
Wavelength: 1.127 Å / Relative weight: 1
Reflection twin
Crystal-ID
ID
Operator
Domain-ID
Fraction
1
1
H, K, L
1
0.506
1
1
-H, L, K
2
0.494
Reflection
Resolution: 2.8→49 Å / Num. obs: 82234 / % possible obs: 100 % / Redundancy: 6.7 % / Rmerge(I) obs: 0.13 / Net I/σ(I): 12.6
Reflection shell
Resolution: 2.8→8.85 Å / Redundancy: 6.8 % / Rmerge(I) obs: 0.69 / Mean I/σ(I) obs: 2.5 / % possible all: 99.9
-
Processing
Software
Name
Version
Classification
REFMAC
5.8.0103
refinement
SCALA
datascaling
SCALEPACK
datascaling
XDS
datareduction
Refinement
Resolution: 2.8→49 Å / Cor.coef. Fo:Fc: 0.943 / Cor.coef. Fo:Fc free: 0.918 / SU B: 9.362 / SU ML: 0.185 / Cross valid method: THROUGHOUT / ESU R: 0.159 / ESU R Free: 0.068 / Stereochemistry target values: MAXIMUM LIKELIHOOD / Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS
Rfactor
Num. reflection
% reflection
Selection details
Rfree
0.24568
4119
5 %
RANDOM
Rwork
0.2179
-
-
-
obs
0.2193
78027
99.9 %
-
Solvent computation
Ion probe radii: 0.8 Å / Shrinkage radii: 0.8 Å / VDW probe radii: 1.2 Å / Solvent model: MASK