Processing software: HKL-2000(integration) SCALEPACK(scaling)
Using MTZ column labels: FP SIGFP
NOTE: Not doing Bayesian estimation because corrected Is or Fs were input.
Unit cell and space group: 108.279 82.107 53.407 90.00 104.66 90.00 'C 1 2 1'
Nominal diffraction range: 26.188 1.967
Input reflection count: 32143
Unique reflection count: 31161
Diffraction cut-off criterion: Local mean I/sd(I) = 1.20
Diffraction limits & principal axes of ellipsoid fitted to diffraction cut-off surface:
1.939 0.9955 0.0000 0.0945 0.997 a* - 0.079 c*
1.926 0.0000 1.0000 0.0000 b*
1.895 -0.0945 0.0000 0.9955 -0.191 a* + 0.982 c*
GoF to ellipsoid (d*): 0.0165 Fraction of surface points fitted: 100.0% ( 5117 / 5117)
Number of unobserved reflections inside ellipsoid: 0
Number of observed reflections inside ellipsoid: 31161
Number of observed reflections outside ellipsoid: 0
No reflections were removed by the anisotropic cut-off.
Worst diffraction limit after cut-off:
2.038 at reflection -7 1 26 in direction -0.260 a* + 0.037 b* + 0.965 c*
Best diffraction limit after cut-off:
1.967 at reflection 2 36 13 in direction 0.052 a* + 0.939 b* + 0.339 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: 100.0% ( 31161 / 31161)
Fraction of surface truncated by detector edges: 100.0% ( 2013 / 2013)
WARNING: Diffraction of the input data has probably been truncated due to an inappropriate
(an)isotropic diffraction cut-off applied in previous processing, or the diffraction pattern may
have extended beyond the edges of the detector. In the latter case consider the possibilities of
either moving the detector closer or swinging it out, having carefully checked in the former case
that this will not create a risk of spot overlap.
Fraction of total surface above threshold truncated by cusp(s): 0.0% ( 0 / 2013)
Scale: 9.85534E-03 [ = factor to place Iobs on same scale as Iprofile/100.]
Beq: 40.39 [ = equivalent overall isotropic B factor on Fs.]
B11 B22 B33 B23 B31 B12
Delta-B tensor: -1.60 1.52 0.08 0.00 0.27 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).
Eigenvalues (E) & eigenvectors of overall anisotropy (B) tensor on Fs:
38.75 0.9877 0.0000 -0.1563 0.981 a* - 0.196 c*
41.91 0.0000 1.0000 0.0000 b*
40.52 0.1563 0.0000 0.9877 0.327 a* + 0.945 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: -1.64 1.52 0.13
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:
14.42 0.0000 -1.0000 0.0000
Anisotropy ratio: 0.078 [ = (Emax - Emin) / Beq ]
Fractional anisotropy: 0.039 [ = sqrt(1.5 Sum_i (E_i - Beq)^2 / Sum_i E_i^2) ]
Eigenvalues & eigenvectors of mean I/sd(I) anisotropy tensor:
6.06 0.9646 0.0000 -0.2639 0.969 a* - 0.247 c*
4.36 0.0000 1.0000 0.0000 b*
5.16 0.2639 0.0000 0.9646 0.525 a* + 0.851 c*
Eigenvalues & eigenvectors of weighted CC_1/2 anisotropy tensor:
0.331 0.7546 0.0000 -0.6562 0.880 a* - 0.475 c*
0.313 0.0000 1.0000 0.0000 b*
0.309 0.6562 0.0000 0.7546 0.921 a* + 0.390 c*
Eigenvalues & eigenvectors of mean K-L divergence anisotropy tensor:
1.214 0.9207 0.0000 -0.3903 0.950 a* - 0.311 c*
0.939 0.0000 1.0000 0.0000 b*
1.051 0.3903 0.0000 0.9207 0.707 a* + 0.707 c*
Ranges of local mean I/sd(I), local weighted CC_1/2, local mean K-L divergence and D-W factor [= exp(-4 pi^2 s~Us)]:
ISmean CChalf KLdive DWfact
0 Grey Unobservable*
1 Blue Observable*
2 Red|Pink:9 1.20 0.3000 2.990 0.0172
3 Orange 12.67 0.9822 4.453 0.0540
4 Yellow 32.49 0.9928 5.359 0.1407
5 Green 52.51 0.9944 5.769 0.3032
6 Cyan 59.11 0.9950 5.935 0.5404
7 Magenta 62.59 0.9954 6.091 0.7968
8 White 64.16 0.9957 6.232 0.9719
* 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: 3.50 [ = 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 Britton histogram for -h-l,-k,l operator (strong, all): 0.00 0.00
Estimated twin fraction from Murray-Rust plot for -h-l,-k,l operator (strong, all): 0.00 0.08
Estimated twin fraction from weighted Fisher & Sweet plot for -h-l,-k,l operator: 0.01
Estimated twin fraction from K-L divergence of |delta-Z| probability for -h-l,-k,l operator: 0.00
Estimated twin fraction from K-L divergence of |H| probability for -h-l,-k,l operator: 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): 0.492
<L^2> (normal = .333; perfect twin = .200): 0.324
Estimated twin fraction from K-L divergence of |L| probability: 0.01
Reference