Processing software: HKL-2000(integration) HKL-2000(scaling)
STARANISO version: 3.0.17 (1-Oct-2025) Run on: Tue, 21 Oct 2025 19:55:01 +0200.
Using MTZ column labels: IMEAN SIGIMEAN
Unit cell and space group: 110.609 110.609 527.713 90.00 90.00 120.00 'P 61 2 2'
Nominal diffraction range: 95.790 3.005
Input reflection count: 39529
Unique reflection count: 39453
Diffraction cut-off criterion: Local <I/sd(I)> = 1.20
Semi-axis d-spacings (Ang.) and corresponding principal axes of the ellipsoid fitted to the
diffraction cut-off surface:
Diffraction limit #1: 2.854 ( 1.0000, 0.0000, 0.0000) 0.894 a* - 0.447 b*
Diffraction limit #2: 2.854 ( 0.0000, 1.0000, 0.0000) b*
Diffraction limit #3: 2.802 ( 0.0000, 0.0000, 1.0000) c*
The principal axes are given as direction cosines relative to the orthonormal basis (standard PDB
convention), and also in terms of reciprocal unit-cell vectors.
Scale: 3.11186E+02 [ = factor to place Iobs on same scale as Iprofile.]
Beq: 25.16 [ = equivalent overall isotropic B factor on Fs.]
B11 B22 B33 B23 B31 B12
Baniso tensor: 29.69 29.69 16.10 0.00 0.00 0.00
NOTE: The Baniso tensor is the overall anisotropy tensor on Fs.
Delta-B tensor: 4.53 4.53 -9.06 0.00 0.00 0.00
NOTE: The delta-B tensor is the overall anisotropy tensor on Fs after subtraction of Beq from its
diagonal elements (so trace = 0). Neither this nor its eigenvalues shown below is used further in
any computation, including in anisotropy correction and deposition.
Eigenvalues of overall anisotropy tensor (Ang.^2), eigenvalues after subtraction of smallest
eigenvalue (as used in the anisotropy correction) and corresponding eigenvectors of the overall &
anisotropy tensor as direction cosines relative to the orthonormal basis (standard PDB convention),
and also in terms of reciprocal unit-cell vectors:
Eigenvalue #1: 29.69 13.60 ( 1.0000, 0.0000, 0.0000) 0.894 a* - 0.447 b*
Eigenvalue #2: 29.69 13.60 ( 0.0000, 1.0000, 0.0000) b*
Eigenvalue #3: 16.09 0.00 ( 0.0000, 0.0000, 1.0000) c*
The eigenvalues and eigenvectors of the overall B tensor are the squares of the lengths and the
directions of the principal axes of the ellipsoid that represents the tensor.
Delta-B eigenvalues: 4.53 4.53 -9.07
The delta-B eigenvalues are the eigenvalues of the overall anisotropy tensor after subtraction of
Beq (so sum = 0).
Angle & axis of rotation of diffraction-limit ellipsoid relative to anisotropy tensor:
0.00 0.0000 0.0000 1.0000
Anisotropy ratio: 0.541 [ = (Emax - Emin) / Beq ]
Fractional anisotropy: 0.302 [ = sqrt(1.5 Sum_i (E_i - Beq)^2 / Sum_i E_i^2) ]
Eigenvalues & eigenvectors of <I/sd(I)> anisotropy tensor:
7.26 1.0000 0.0000 0.0000 0.894 a* - 0.447 b*
7.26 0.0000 1.0000 0.0000 b*
9.32 0.0000 0.0000 1.0000 c*
Eigenvalues & eigenvectors of weighted CC_1/2 anisotropy tensor:
0.323 1.0000 0.0000 0.0000 0.894 a* - 0.447 b*
0.323 0.0000 1.0000 0.0000 b*
0.341 0.0000 0.0000 1.0000 c*
Eigenvalues & eigenvectors of <K-L divergence> anisotropy tensor:
1.246 1.0000 0.0000 0.0000 0.894 a* - 0.447 b*
1.246 0.0000 1.0000 0.0000 b*
1.472 0.0000 0.0000 1.0000 c*
Eigenvalues & eigenvectors of <I/E[I]> anisotropy tensor:
3.31E-01 1.0000 0.0000 0.0000 0.894 a* - 0.447 b*
3.31E-01 0.0000 1.0000 0.0000 b*
3.47E-01 0.0000 0.0000 1.0000 c*
Ranges of local <I/sd(I)>, local weighted CC_1/2, local <K-L divergence>, local <I/E[I]> and D-W factor [= exp(-4 pi^2 s.Us)]:
ISmean CChalf KLdive IEmean DWfact
0 Grey Unobservable*
1 Blue Observable*
2 Red|Pink:9 3.00 0.9132 4.036 0.909 0.2930
3 Orange 24.91 0.9944 5.095 1.085 0.4166
4 Yellow 42.88 0.9971 5.441 1.186 0.5583
5 Green 52.84 0.9974 5.793 1.284 0.7049
6 Cyan 69.41 0.9977 6.382 1.377 0.8389
7 Magenta 82.11 0.9981 6.573 1.502 0.9409
8 White 85.28 0.9982 6.794 1.707 0.9944
* Refer to GLOSSARY for explanation of terminology.
The fitted cut-off surface uses a different color scheme:
Unmeasured points are blue (inside the surface) or cyan (outside).
Unobserved points are red (in) or green (out).
Observed points are orange (in) or white (out).
The fitted surface is magenta.
Anisotropic S/N ratio: 9.46 [ = max_h | exp(4 pi^2 s_h.delta(B)s_h) - 1 | <I_h/sd(I_h)> ]
The 'anisotropic S/N ratio', unlike the 'anisotropy ratio' or the 'fractional' anisotropy shown
above, in addition to the anisotropy of the B tensor, takes both the diffraction and the local mean
I/sd(I) into account.
GoF to ellipsoid (d*): 0.0086 Fraction of surface points fitted: 100.0% ( 3376 / 3376)
Number of observed reflections inside surface: 39453
Number of unobserved reflections inside surface: 0
Number of observed reflections outside surface: 0
No reflections were removed by the anisotropic cut-off.
Fraction of data inside cut-off surface: 100.0% ( 39453 / 39453)
Fraction of surface truncated by detector edges: 0.0% ( 0 / 0)
Fraction of total surface above threshold truncated by cusp(s): 0.0% ( 0 / 0)
Estimated twin fraction from K-L divergence of observed acentric Z probability (before, after): 0.00 0.00
Estimated twin fraction from K-L divergence of posterior acentric Z probability: 0.00
Estimated twin fraction from K-L divergence of unrelated acentric |delta-Z| probability: 0.00
Padilla & Yeates L test for twinning, acentric moments of |L|:
<|L|> (normal = .500; perfect twin = .375): 0.480
<L^2> (normal = .333; perfect twin = .200): 0.308
Estimated twin fraction from K-L divergence of |L| probability: 0.03
Reference