The STARANISO ServerAnisotropy of the Diffraction Limit

Using MTZ column labels: I SIGI Unit cell and space group: 32.006 47.276 78.794 90.00 90.00 90.00 'P 21 21 21' Nominal diffraction range: 40.539 1.113 Input reflection count: 47721 Unique reflection count: 44706 Diffraction cutoff criterion: Local mean I/sd(I) = 1.20 Diffraction limits & principal axes of ellipsoid fitted to diffraction cutoff surface: 1.846 1.0000 0.0000 0.0000 a* 1.197 0.0000 1.0000 0.0000 b* 1.298 0.0000 0.0000 1.0000 c* NOTE: Diffraction limit was cut to the largest semiaxis length d*_max of the fitted ellipsoid from 1.173 to 1.197 Number of significant reflections outside d*_max of fitted ellipsoid and treated as 'unobserved': 36 GoF to ellipsoid (d*): 0.0253 Fraction of surface points fitted: 100.0% ( 3162 / 3162) Number of unobserved reflections inside ellipsoid: 1887 Number of observed reflections inside ellipsoid: 21429 Number of observed reflections outside ellipsoid: 105 Lowest cutoff diffraction limit: 1.882 at reflection 17 0 1 in direction 0.998 a* + 0.059 c* Worst diffraction limit after cutoff: 1.998 at reflection 16 1 1 in direction 0.996 a* + 0.062 b* + 0.062 c* Best diffraction limit after cutoff: 1.197 at reflection 1 39 10 in direction 0.025 a* + 0.968 b* + 0.248 c* NOTE that because the cutoff 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 highsymmetry space groups (the only constraint being that the surface must have point symmetry at least that of the Laue class). Fraction of data inside cutoff surface: 48.2% ( 21534 / 44706) Fraction of surface truncated by detector edges: 0.0% ( 0 / 1583) Fraction of total surface above threshold truncated by cusp(s): 0.0% ( 0 / 1602) Scale: 1.25870E+00 [ = factor to place Iobs on same scale as Iprofile/100.] Beq: 17.34 [ = equivalent overall isotropic B factor on Fs.] B11 B22 B33 DeltaB tensor: 13.54 7.73 5.81 NOTE: The deltaB tensor is the overall anisotropy tensor on Fs after subtraction of Beq from its diagonal elements (so trace = 0). Eigenvalues (E) & eigenvectors of overall anisotropy (B) tensor on Fs: 30.88 1.0000 0.0000 0.0000 a* 9.61 0.0000 1.0000 0.0000 b* 11.53 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. DeltaB eigenvalues: 13.54 7.73 5.81 The deltaB eigenvalues are the eigenvalues of the overall anisotropy tensor after subtraction of Beq (so sum = 0). Angle & axis of rotation of diffractionlimit ellipsoid relative to anisotropy tensor: 0.00 0.0000 0.0000 1.0000 Anisotropy ratio: 1.227 [ = (Emax  Emin) / Beq ] Fractional anisotropy: 0.594 [ = sqrt(1.5 Sum_i (E_i  Beq)^2 / Sum_i E_i^2) ] Eigenvalues & eigenvectors of mean I/sd(I) anisotropy tensor: 1.47 1.0000 0.0000 0.0000 a* 3.56 0.0000 1.0000 0.0000 b* 3.15 0.0000 0.0000 1.0000 c* Eigenvalues & eigenvectors of weighted CC_1/2 anisotropy tensor: 0.155 1.0000 0.0000 0.0000 a* 0.372 0.0000 1.0000 0.0000 b* 0.323 0.0000 0.0000 1.0000 c* Eigenvalues & eigenvectors of Z(weighted CC_1/2) anisotropy tensor: 36.04 1.0000 0.0000 0.0000 a* 82.76 0.0000 1.0000 0.0000 b* 72.56 0.0000 0.0000 1.0000 c* Eigenvalues & eigenvectors of mean KL divergence anisotropy tensor: 0.360 1.0000 0.0000 0.0000 a* 0.906 0.0000 1.0000 0.0000 b* 0.789 0.0000 0.0000 1.0000 c* Eigenvalues & eigenvectors of mean I/J anisotropy tensor: 1.79E01 1.0000 0.0000 0.0000 a* 4.37E01 0.0000 1.0000 0.0000 b* 3.84E01 0.0000 0.0000 1.0000 c* Ranges of local mean I/sd(I), local weighted CC_1/2, local Z(weighted CC_1/2), local mean KL divergence, local mean I/J and DW factor [= exp(4 pi^2 s~Us)]: ISmean CChalf ZChalf KLdive IJmean DWfact 0 Grey Unobservable* 1 Blue Observable* 2 RedPink:9 1.20 0.3000 30.00 0.275 0.932 0.0442 3 Orange 5.40 0.8995 166.82 1.248 1.017 0.1115 4 Yellow 18.87 0.9885 298.14 3.202 1.084 0.2393 5 Green 40.79 0.9964 367.57 4.839 1.147 0.4362 6 Cyan 61.20 0.9975 388.47 5.921 1.229 0.6760 7 Magenta 67.09 0.9979 396.45 6.118 1.365 0.8905 8 White 69.45 0.9982 405.76 6.183 1.454 0.9969 * Refer to GLOSSARY for explanation of terminology. The cutoff 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: 25.55 [ = 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 KL divergence of observed acentric Z probability (before, after): 0.00 0.00 Estimated twin fraction from KL divergence of posterior acentric Z probability: 0.00 Estimated twin fraction from KL divergence of unrelated acentric deltaZ 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 KL divergence of L probability: 0.03
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