Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength
Wavelength: 0.9282 Å / Relative weight: 1
Reflection twin
Crystal-ID
ID
Operator
Domain-ID
Fraction
1
1
H, K, L
1
0.532
1
1
K, H, -L
2
0.468
Reflection
Resolution: 3.05→39.14 Å / Num. obs: 70843 / % possible obs: 99.5 % / Redundancy: 9 % / Net I/σ(I): 5.7
-
Processing
Software
Name
Version
Classification
REFMAC
5.8.0073
refinement
XDS
datareduction
Aimless
datascaling
PHASER
phasing
Refinement
Resolution: 3.05→39.14 Å / Cor.coef. Fo:Fc: 0.798 / Cor.coef. Fo:Fc free: 0.758 / SU B: 9.6 / SU ML: 0.189 / Cross valid method: THROUGHOUT / ESU R: 0.207 / ESU R Free: 0.074 / Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS
Rfactor
Num. reflection
% reflection
Selection details
Rfree
0.2387
3483
4.9 %
RANDOM
Rwork
0.21313
-
-
-
obs
0.21437
67359
99.52 %
-
Solvent computation
Ion probe radii: 0.8 Å / Shrinkage radii: 0.8 Å / VDW probe radii: 1.2 Å