Crystal: Space group: P 4 (No. 75) Unit cell: (57.78457.784150.00190.00090.00090.000)\left( \begin{array}{cccccc} 57.784 & 57.784 & 150.001 & 90.000 & 90.000 & 90.000 \end{array}\right)
U matrix: (0.34550.25900.90200.89130.39110.22910.29340.88310.3660)\left( \begin{array}{rrr} 0.3455 & -0.2590 & -0.9020 \\ 0.8913 & 0.3911 & 0.2291 \\ 0.2934 & -0.8831 & 0.3660 \end{array} \right) B matrix: (0.01730.00000.00000.00000.01730.00000.00000.00000.0067)\left( \begin{array}{rrr} 0.0173 & 0.0000 & 0.0000 \\ 0.0000 & 0.0173 & 0.0000 \\ -0.0000 & 0.0000 & 0.0067 \end{array} \right)
A = UB: (0.00600.00450.00600.01540.00680.00150.00510.01530.0024)\left( \begin{array}{rrr} 0.0060 & -0.0045 & -0.0060 \\ 0.0154 & 0.0068 & 0.0015 \\ 0.0051 & -0.0153 & 0.0024 \end{array} \right)
A sampled at 541 scan points Average unit cell: (57.78357.783150.00090.00090.00090.000)\left( \begin{array}{cccccc} 57.783 & 57.783 & 150.000 & 90.000 & 90.000 & 90.000 \end{array}\right)
Panel 1: Pixel size (mm): 0.1720, 0.1720 Image size (pixels): 2463, 2527
Trusted range: -1, 161977 Thickness (mm): 0.32
Material: Si μ: 3.92203
Fast axis: (1.00000.00160.0016)\left( \begin{array}{rrr} 1.0000 & -0.0016 & -0.0016 \end{array} \right) Slow axis: (0.00161.00000.0043)\left( \begin{array}{rrr} -0.0016 & -1.0000 & -0.0043 \end{array} \right)
Origin: (210.6683205.7044263.8433)\left( \begin{array}{rrr} -210.6683 & 205.7044 & -263.8433 \end{array} \right) Distance (mm) 265.0648
Max resolution (corners) (Å): 1.16 Max resolution (inscribed circle) (Å): 1.51
Scan: Image range: 1, 540 Oscillation: 82, 0
Goniometer: Rotation axis: (1.00000.00000.0000)\left( \begin{array}{rrr} 1.0000 & 0.0000 & 0.0000 \end{array} \right)
Fixed rotation: (1.00000.00000.00000.00001.00000.00000.00000.00001.0000)\left( \begin{array}{rrr} 1.0000 & 0.0000 & 0.0000 \\ 0.0000 & 1.0000 & 0.0000 \\ 0.0000 & 0.0000 & 1.0000 \end{array} \right) Setting rotation: (1.00000.00000.00000.00001.00000.00000.00000.00001.0000)\left( \begin{array}{rrr} 1.0000 & 0.0000 & 0.0000 \\ 0.0000 & 1.0000 & 0.0000 \\ 0.0000 & 0.0000 & 1.0000 \end{array} \right)
57.7857.7957.857.7857.7957.8100120140160150150.005899091899091100120140160899091100120140160500.8k501k
a (Å)b (Å)c (Å)α (°)β (°)γ (°)volume (Å^3)Scan-varying cell parametersrotation angle (°)
100120140160−0.01−0.00500.005100120140160−0.0022−0.002−0.0018−0.0016−0.0014100120140160−0.0012−0.001−0.0008−0.0006
Φ1 (°)Φ2 (°)Φ3 (°)Scan-varying orientation parametersrotation angle (°)

DIALS analysis plots

0100200300400500050100150200250
#spots#indexedSpot count per imageImageSpot count
0.20.40.60.802000400060008000
Difference between observed and calculated centroidsDifference in positionNumber of reflections
500100015002000200015001000500
−0.500.5Difference in X positionDifference between observed and calculated centroids in XXY
500100015002000200015001000500
−0.4−0.200.20.40.6Difference in Y positionDifference between observed and calculated centroids in YXY
−0.500.5−0.8−0.6−0.4−0.200.20.40.60500100015000500100015002000
Centroid residuals in X and YXY
−0.500.5−0.8−0.6−0.4−0.200.20.40.601000200030000500100015002000
Centroid residuals in Z and YZY
−0.500.5−0.6−0.4−0.200.20.40.60.80500100015000100020003000
Centroid residuals in X and ZXZ
100200300400500−0.500.5
01020304050Number of reflectionsDifference between observed and calculated centroids in ZZDifference in Z position
100120140160−0.00500.005100120140160−0.004−0.00200.0020.004100120140160−0.00200.002
mean_dxmean_dymean_dphiDifference between observed and calculated centroids vs phi
10012014016000.010.020.030.0410012014016000.010.020.0310012014016000.0050.010.015
rmsd_dxrmsd_dyrmsd_dphiRMSD between observed and calculated centroids vs phi
−4−202020k40k60k80k
Log I/Sigma histogramLog I/SigmaNumber of reflections
5001000150020002500200015001000500
−1−0.500.511.52Log I/SigmaDistribution of I(sum)/Sigma vs X/YXY
5001000150020002500200015001000500
−1−0.500.511.52Log I/SigmaDistribution of I(prf)/Sigma vs X/YXY
0100200300400500−4−202
050100150200Number of reflectionsDistribution of I/Sigma vs ZZLog I/Sigma
00.20.40.60.81050k100k150k200k250k300k
Partiality histogramPartialityNumber of reflections
5001000150020002500200015001000500
020406080100120Number of reflectionsReference profiles binned in X/YXY
010020030040050005k10k15k
Reference profiles binned in ZZNumber of reflections
4.422.321.771.491.3000.20.40.60.81
Reflection correlations vs resolutionResolution (Å)Correlation with reference profile
0.20.40.60.8010k20k30k
Reference correlations histogramCorrelation with reference profileNumber of reflections
5001000150020002500200015001000500
00.20.40.60.81Correlation with reference profileReference correlations binned in X/YXY
1002003004005000.20.40.60.8
020406080100Number of reflectionsReference correlations vs ZZCorrelation with reference profile
0120.20.40.60.8
0100200300400Number of reflectionsReference correlations vs Log I/SigmaLog I/SigmaCorrelation with reference profile
−0.200.20.40.60.8010k20k30k40k50k
Reflection correlations histogramCorrelation with reference profileNumber of reflections
5001000150020002500200015001000500
00.20.40.60.81Correlation with reference profileReflection correlations binned in X/YXY
0100200300400500−0.200.20.40.60.8
050100Number of reflectionsReflection correlations vs ZZCorrelation with reference profile
−101200.20.40.60.8
0100200300400500Number of reflectionsReflection correlations vs Log I/SigmaLog I/SigmaCorrelation with reference profile