Processing software: HKL-2000(integration) HKL-2000(scaling)
STARANISO version: 3.0.17 (1-Oct-2025) Run on: Wed, 29 Oct 2025 17:16:00 +0100.
Using MTZ column labels: FP SIGFP
NOTE: Not doing Bayesian estimation because corrected Is or Fs were input.
Unit cell and space group: 81.670 119.523 113.532 90.00 92.50 90.00 'P 1 21 1'
Nominal diffraction range: 47.551 3.000
Input reflection count: 43706
Unique reflection count: 41384
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: 2.904 ( 0.7313, 0.0000, -0.6821) 0.593 a* - 0.805 c*
Diffraction limit #2: 3.158 ( 0.0000, 1.0000, 0.0000) b*
Diffraction limit #3: 3.532 ( 0.6821, 0.0000, 0.7313) 0.574 a* + 0.819 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.
Worst diffraction limit after cut-off:
3.894 at reflection 10 0 25 in direction 0.371 a* + 0.928 c*
Best diffraction limit after cut-off:
3.000 at reflection -22 11 21 in direction -0.680 a* + 0.340 b* + 0.649 c*
NOTE that because the cut-off surface is likely to be only very approximately ellipsoidal, in part
due to variations in reflection redundancy arising from the chosen collection strategy, the
directions of the worst and best diffraction limits may not correspond with the reciprocal axes,
even in high-symmetry space groups (the only constraint being that the surface must have point
symmetry at least that of the Laue class).
Scale: 2.31649E+00 [ = factor to place Iobs on same scale as Iprofile.]
Beq: 87.66 [ = equivalent overall isotropic B factor on Fs.]
B11 B22 B33 B23 B31 B12
Baniso tensor: 95.22 77.46 90.30 0.00 39.80 0.00
NOTE: The Baniso tensor is the overall anisotropy tensor on Fs.
Delta-B tensor: 7.56 -10.20 2.64 0.00 39.80 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: 132.63 79.73 ( 0.7286, 0.0000, 0.6849) 0.626 a* + 0.780 c*
Eigenvalue #2: 77.46 24.57 ( 0.0000, 1.0000, 0.0000) b*
Eigenvalue #3: 52.90 0.00 (-0.6849, 0.0000, 0.7286) -0.545 a* + 0.838 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: 44.97 -10.20 -34.77
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:
86.24 0.0000 1.0000 0.0000
Anisotropy ratio: 0.910 [ = (Emax - Emin) / Beq ]
Fractional anisotropy: 0.435 [ = sqrt(1.5 Sum_i (E_i - Beq)^2 / Sum_i E_i^2) ]
Eigenvalues & eigenvectors of <I/sd(I)> anisotropy tensor:
0.87 0.7274 0.0000 0.6862 0.625 a* + 0.781 c*
1.22 0.0000 1.0000 0.0000 b*
1.56 -0.6862 0.0000 0.7274 -0.546 a* + 0.838 c*
Eigenvalues & eigenvectors of weighted CC_1/2 anisotropy tensor:
0.147 0.7341 0.0000 0.6791 0.633 a* + 0.774 c*
0.211 0.0000 1.0000 0.0000 b*
0.268 -0.6791 0.0000 0.7341 -0.539 a* + 0.842 c*
Eigenvalues & eigenvectors of <K-L divergence> anisotropy tensor:
0.404 0.7241 0.0000 0.6897 0.621 a* + 0.784 c*
0.566 0.0000 1.0000 0.0000 b*
0.714 -0.6897 0.0000 0.7241 -0.550 a* + 0.835 c*
Eigenvalues & eigenvectors of <I/E[I]> anisotropy tensor:
4.28E-01 0.7477 0.0000 -0.6641 0.611 a* - 0.791 c*
3.74E-01 0.0000 1.0000 0.0000 b*
3.38E-01 0.6641 0.0000 0.7477 0.554 a* + 0.833 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 1.20 0.3000 1.027 0.986 0.0204
3 Orange 3.30 0.7984 2.221 1.140 0.0617
4 Yellow 6.39 0.9008 2.935 1.295 0.1549
5 Green 9.62 0.9410 3.430 1.466 0.3237
6 Cyan 16.78 0.9820 4.246 1.675 0.5626
7 Magenta 23.53 0.9912 4.664 2.241 0.8132
8 White 25.78 0.9937 4.801 3.027 0.9774
* 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: 5.73 [ = 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*): 0.0178 Fraction of surface points fitted: 100.0% ( 4408 / 4408)
Number of observed reflections inside surface: 32922
Number of unobserved reflections inside surface: 1939
Number of observed reflections outside surface: 3
Lowest cut-off diffraction limit:
3.691 at reflection 11 0 26 in direction 0.390 a* + 0.921 c*
Fraction of data inside cut-off surface: 79.6% ( 32925 / 41384)
Fraction of surface truncated by detector edges: 5.1% ( 97 / 1916)
Fraction of total surface above threshold truncated by cusp(s): 0.0% ( 0 / 1921)
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 unrelated acentric |delta-Z| probability: 0.00
Padilla & Yeates L test for twinning, acentric moments of |L|:
<|L|> (normal = .500; perfect twin = .375): 0.534
<L^2> (normal = .333; perfect twin = .200): 0.373
Estimated twin fraction from K-L divergence of |L| probability: 0.00
Reference