Processing software: XDS(integration) Aimless(scaling)
STARANISO version: 2.4.19 (22-Nov-2024) Run on: Thu, 12 Dec 2024 16:14:52 +0100.
Using MTZ column labels: FP SIGFP
NOTE: Not doing Bayesian estimation because corrected Is or Fs were input.
Unit cell and space group: 111.969 52.541 44.676 90.00 103.08 90.00 'C 1 2 1'
Nominal diffraction range: 54.532 1.900
Input reflection count: 20091
Unique reflection count: 19552
Diffraction cut-off criterion: Local <I/sd(I)> = 1.20
Diffraction limits (Ang.) and corresponding principal axes of the ellipsoid fitted to the
diffraction cut-off surface as direction cosines relative to the orthonormal basis (standard PDB
convention), and also in terms of reciprocal unit-cell vectors:
Diffraction limit #1: 2.620 ( 1.0000, 0.0000, 0.0000) 0.996 a* - 0.090 c*
Diffraction limit #2: 2.232 ( 0.0000, 1.0000, 0.0000) b*
Diffraction limit #3: 1.937 ( 0.0000, 0.0000, 1.0000) c*
GoF to ellipsoid (d*): 0.0294 Fraction of surface points fitted: 100.0% ( 2385 / 2385)
Number of observed reflections inside ellipsoid: 10759
Number of unobserved reflections inside ellipsoid: 1358
Number of observed reflections outside ellipsoid: 20
Lowest cut-off diffraction limit:
2.798 at reflection -40 0 4 in direction -0.995 a* + 0.100 c*
Worst diffraction limit after cut-off:
2.788 at reflection -40 0 5 in direction -0.992 a* + 0.124 c*
Best diffraction limit after cut-off:
1.984 at reflection -1 1 22 in direction -0.045 a* + 0.045 b* + 0.998 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).
Fraction of data inside cut-off surface: 55.1% ( 10779 / 19552)
Fraction of surface truncated by detector edges: 0.0% ( 0 / 991)
Fraction of total surface above threshold truncated by cusp(s): 0.0% ( 0 / 999)
Scale: 1.04771E-03 [ = factor to place Iobs on same scale as Iprofile.]
Beq: 49.14 [ = equivalent overall isotropic B factor on Fs.]
B11 B22 B33 B23 B31 B12
Baniso tensor: 53.92 46.34 47.15 0.00 -0.76 0.00
NOTE: The Baniso tensor is the overall anisotropy tensor on Fs.
Delta-B tensor: 4.78 -2.80 -1.98 0.00 -0.76 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: 54.00 7.66 ( 0.9938, 0.0000, -0.1108) 0.991 a* - 0.132 c*
Eigenvalue #2: 46.34 0.00 ( 0.0000, 1.0000, 0.0000) b*
Eigenvalue #3: 47.07 0.73 ( 0.1108, 0.0000, 0.9938) 0.283 a* + 0.959 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: 4.87 -2.80 -2.07
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:
6.36 0.0000 -1.0000 0.0000
Anisotropy ratio: 0.156 [ = (Emax - Emin) / Beq ]
Fractional anisotropy: 0.086 [ = sqrt(1.5 Sum_i (E_i - Beq)^2 / Sum_i E_i^2) ]
Eigenvalues & eigenvectors of <I/sd(I)> anisotropy tensor:
0.77 1.0000 0.0000 0.0000 0.996 a* - 0.090 c*
1.04 0.0000 1.0000 0.0000 b*
1.54 0.0000 0.0000 1.0000 c*
Eigenvalues & eigenvectors of weighted CC_1/2 anisotropy tensor:
0.154 1.0000 0.0000 0.0000 0.996 a* - 0.090 c*
0.183 0.0000 1.0000 0.0000 b*
0.271 0.0000 0.0000 1.0000 c*
Eigenvalues & eigenvectors of <K-L divergence> anisotropy tensor:
0.284 0.9997 0.0000 -0.0248 0.995 a* - 0.099 c*
0.382 0.0000 1.0000 0.0000 b*
0.550 0.0248 0.0000 0.9997 0.064 a* + 0.998 c*
Eigenvalues & eigenvectors of <I/E[I]> anisotropy tensor:
2.76E-01 0.9996 0.0000 -0.0271 0.995 a* - 0.100 c*
3.39E-01 0.0000 1.0000 0.0000 b*
4.58E-01 0.0271 0.0000 0.9996 0.070 a* + 0.998 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 0.218 1.010 0.0116
3 Orange 2.64 0.8682 0.889 1.123 0.0428
4 Yellow 6.48 0.9622 2.077 1.217 0.1261
5 Green 11.17 0.9796 3.132 1.309 0.2962
6 Cyan 16.12 0.9869 3.780 1.411 0.5554
7 Magenta 24.77 0.9900 5.286 1.521 0.8307
8 White 27.19 0.9913 6.796 1.581 0.9911
* Refer to GLOSSARY for explanation of terminology.
The cut-off surface uses a different color scheme:
Unmeasured points are blue (inside the fitted 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: 0.990 [ = 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.
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): 0.490
<L^2> (normal = .333; perfect twin = .200): 0.318
Estimated twin fraction from K-L divergence of |L| probability: 0.03
Reference