Crystal: | Space group: | C 1 2 1 (No. 5) | Unit cell: | $$\left( \begin{array}{cccccc} 53.170 & 61.243 & 69.288 & 90.000 & 93.046 & 90.000 \end{array}\right)$$ |
U matrix: | $$\left( \begin{array}{rrr} -0.9560 & -0.2863 & -0.0639 \\ -0.0114 & 0.2539 & -0.9672 \\ 0.2931 & -0.9239 & -0.2460 \end{array} \right)$$ | B matrix: | $$\left( \begin{array}{rrr} 0.0188 & 0.0000 & 0.0000 \\ 0.0000 & 0.0163 & 0.0000 \\ 0.0010 & -0.0000 & 0.0145 \end{array} \right)$$ | |
A = UB: | $$\left( \begin{array}{rrr} -0.0180 & -0.0047 & -0.0009 \\ -0.0012 & 0.0041 & -0.0140 \\ 0.0053 & -0.0151 & -0.0036 \end{array} \right)$$ | |||
A sampled at 721 scan points | Average unit cell: | $$\left( \begin{array}{cccccc} 53.167 & 61.228 & 69.284 & 90.000 & 93.045 & 90.000 \end{array}\right)$$ |
Panel 1: | Pixel size (mm): | 0.1720, 0.1720 | Image size (pixels): | 2463, 2527 |
Trusted range: | -1, 1.22424e+06 | Thickness (mm): | 0.32 | |
Material: | Si | μ: | 7.89651 | |
Fast axis: | $$\left( \begin{array}{rrr} 0.9999 & -0.0056 & -0.0119 \end{array} \right)$$ | Slow axis: | $$\left( \begin{array}{rrr} -0.0057 & -0.9999 & -0.0095 \end{array} \right)$$ | |
Origin: | $$\left( \begin{array}{rrr} -217.5045 & 210.3846 & -164.5217 \end{array} \right)$$ | Distance (mm) | 169.0883 | |
Max resolution (corners) (Å): | 1.21 | Max resolution (inscribed circle) (Å): | 1.46 | |
Scan: | Image range: | 1, 720 | Oscillation: | 0.00°, +0.50°/frame |
Goniometer: | Rotation axis: | $$\left( \begin{array}{rrr} 1.0000 & 0.0000 & 0.0000 \end{array} \right)$$ | ||
Fixed rotation: | $$\left( \begin{array}{rrr} 0.9650 & 0.0599 & -0.2552 \\ -0.1286 & -0.7403 & -0.6599 \\ -0.2284 & 0.6696 & -0.7067 \end{array} \right)$$ | Setting rotation: | $$\left( \begin{array}{rrr} 1.0000 & 0.0000 & 0.0000 \\ 0.0000 & 1.0000 & 0.0000 \\ 0.0000 & 0.0000 & 1.0000 \end{array} \right)$$ |
Summary of merging statistics
Overall | Low resolution | High resolution | |
Resolution (Å) | 69.19 - 1.40 | 69.28 - 3.80 | 1.42 - 1.40 |
Observations | 272403 | 14823 | 10894 |
Unique reflections | 41116 | 2234 | 1924 |
Multiplicity | 6.6 | 6.6 | 5.7 |
Completeness | 94.08% | 99.02% | 90.03% |
Mean I/σ(I) | 14.7 | 54.5 | 1.4 |
Rmerge | 0.063 | 0.037 | 0.642 |
Rmeas | 0.068 | 0.040 | 0.708 |
Rpim | 0.026 | 0.015 | 0.293 |
CC½ | 0.999 | 0.999 | 0.845 |
Merging statistics by resolution bin
Resolution (Å) | N(obs) | N(unique) | Multiplicity | Completeness | Mean I | Mean I/σ(I) | Rmerge | Rmeas | Rpim | CC½ | CCano |
69.28 - 3.80 | 14823 | 2234 | 6.64 | 99.02 | 571.6 | 54.5 | 0.037 | 0.040 | 0.015 | 0.999* | 0.272* |
3.80 - 3.02 | 14544 | 2172 | 6.70 | 97.97 | 392.7 | 46.5 | 0.041 | 0.044 | 0.017 | 0.998* | 0.388* |
3.02 - 2.63 | 14147 | 2137 | 6.62 | 97.49 | 164.0 | 32.9 | 0.053 | 0.058 | 0.022 | 0.998* | 0.363* |
2.63 - 2.39 | 14745 | 2114 | 6.97 | 96.93 | 110.0 | 27.8 | 0.063 | 0.068 | 0.025 | 0.997* | 0.351* |
2.39 - 2.22 | 14213 | 2136 | 6.65 | 96.61 | 86.4 | 22.8 | 0.070 | 0.076 | 0.029 | 0.997* | 0.279* |
2.22 - 2.09 | 14410 | 2091 | 6.89 | 95.52 | 70.0 | 19.9 | 0.078 | 0.085 | 0.032 | 0.996* | 0.310* |
2.09 - 1.99 | 13527 | 2072 | 6.53 | 95.40 | 52.4 | 15.9 | 0.090 | 0.098 | 0.038 | 0.995* | 0.251* |
1.99 - 1.90 | 14469 | 2090 | 6.92 | 95.39 | 38.0 | 13.0 | 0.112 | 0.121 | 0.046 | 0.995* | 0.161* |
1.90 - 1.83 | 13715 | 2053 | 6.68 | 94.17 | 26.3 | 10.0 | 0.136 | 0.147 | 0.056 | 0.991* | 0.205* |
1.83 - 1.76 | 13553 | 2044 | 6.63 | 94.02 | 19.0 | 7.8 | 0.164 | 0.178 | 0.069 | 0.988* | 0.151* |
1.76 - 1.71 | 13276 | 2044 | 6.50 | 93.85 | 13.8 | 6.1 | 0.198 | 0.216 | 0.084 | 0.979* | 0.172* |
1.71 - 1.66 | 13534 | 2039 | 6.64 | 93.19 | 11.1 | 5.0 | 0.233 | 0.253 | 0.098 | 0.914* | 0.159* |
1.66 - 1.62 | 13778 | 1999 | 6.89 | 92.50 | 9.5 | 4.4 | 0.263 | 0.285 | 0.109 | 0.969* | 0.078* |
1.62 - 1.58 | 13586 | 2032 | 6.69 | 92.45 | 8.0 | 3.8 | 0.301 | 0.327 | 0.126 | 0.962* | 0.088* |
1.58 - 1.54 | 13167 | 2005 | 6.57 | 91.76 | 6.8 | 3.3 | 0.332 | 0.361 | 0.140 | 0.926* | 0.059* |
1.54 - 1.51 | 12781 | 1993 | 6.41 | 92.06 | 5.6 | 2.7 | 0.382 | 0.416 | 0.163 | 0.951* | 0.068* |
1.51 - 1.48 | 13215 | 2009 | 6.58 | 91.78 | 4.9 | 2.3 | 0.442 | 0.481 | 0.188 | 0.906* | 0.064* |
1.48 - 1.45 | 13023 | 1932 | 6.74 | 90.24 | 3.8 | 1.9 | 0.537 | 0.582 | 0.224 | 0.848* | 0.044 |
1.45 - 1.42 | 13003 | 1996 | 6.51 | 90.73 | 3.2 | 1.6 | 0.634 | 0.700 | 0.287 | 0.127* | 0.058* |
1.42 - 1.40 | 10894 | 1924 | 5.66 | 90.03 | 3.1 | 1.4 | 0.642 | 0.708 | 0.293 | 0.845* | 0.026 |
Experiment number | scan image range | image range in use | associated batch range | Image template |
0 | (1, 720) | (1, 720) | (0, 719) | /dls/i03/data/2017/mx19576-1/tutorial_data/summed/summed/C2sum_1_####.cbf.gz |