See also:
Here we take the data from XDS/CORRECT, i.e. XDS_ASCII.HKL. 1
The different versions can give different indications of "data quality" - if one would use e.g. the "Wilson B" as such a criterion (as in "lower Wilson B means better data" - which it does if the data is known to contain no intrinsic problems).
Here we look at the B value report by XDS/CORRECT as e.g.
WILSON LINE (using all data) : A= 6.536 B= 30.776 CORRELATION= 0.99
Cases where the B value is more than 20% lower or higher than the value from the 20230630 version are given in bold:
PDB | 20230630 | 20240712 | 20240723 | 20241002 | 20250119 | 20250224 | 20250320 | 20250327 |
4FQN | 30.8 | 15.4 | 15.3 | 25.2 | 40.0 | 40.2 | 27.2 | 29.9 |
4QKI | 28.4 | 30.9 | 32.3 | 26.3 | 29.4 | 29.7 | 26.2 | 27.8 |
5AUI | 21.9 | 25.2 | 25.3 | 20.5 | 20.1 | 20.1 | 19.6 | 21.2 |
5E9I | 25.5 | 13.3 | 13.1 | 23.1 | 36.6 | 34.9 | 28.6 | 22.9 |
5FBO | 34.5 | 43.3 | 43.2 | 26.2 | 39.9 | 40.0 | 35.1 | 34.0 |
5OD9 | 14.7 | 9.7 | 9.6 | 11.8 | 17.8 | 17.9 | 13.4 | 14.0 |
5ONZ | 23.1 | 43.7 | 39.0 | 21.1 | 39.4 | 40.3 | 16.4 | 23.1 |
5RG0 | 23.9 | 22.5 | 21.5 | 17.9 | 35.3 | 37.1 | 19.5 | 22.2 |
5SP6 | 13.1 | 14.9 | 16.2 | 8.7 | 15.7 | 15.7 | 11.9 | 12.9 |
5VZR | 27.8 | 15.1 | 14.2 | 23.6 | 31.1 | 31.7 | 22.8 | 27.0 |
6BLI | 40.9 | 40.2 | 43.1 | 35.0 | 44.0 | 45.3 | 38.5 | 44.0 |
6CK7 | 29.9 | 28.4 | 28.3 | 27.0 | 32.8 | 31.0 | 27.1 | 29.2 |
6CW0 | 20.8 | 13.2 | 13.1 | 16.9 | 22.8 | 23.9 | 18.6 | 20.1 |
6DEX | 36.8 | 19.3 | 19.0 | 25.4 | 42.7 | 42.0 | 29.3 | 36.2 |
6NQY | 70.5 | 66.3 | 66.1 | 50.0 | 75.6 | 75.8 | 49.8 | 69.6 |
6P8P | 22.3 | 35.1 | 36.5 | 18.1 | 32.1 | 41.4 | 19.4 | 22.5 |
6P8U | 25.6 | 14.9 | 14.4 | 16.6 | 37.2 | 25.6 | 21.8 | 27.5 |
6R16 | 67.7 | 77.7 | 62.7 | 55.5 | 76.6 | 76.5 | 50.4 | 64.9 |
6TPI | 40.7 | 55.1 | 55.3 | 32.7 | 62.4 | 54.5 | 30.6 | 41.7 |
6UCA | 69.7 | 83.3 | 83.8 | 59.3 | 96.2 | 107.4 | 82.1 | 66.9 |
6VZQ | 45.4 | 55.6 | 55.2 | 33.2 | 76.4 | 69.4 | 43.5 | 44.4 |
6VZW | 36.7 | 31.6 | 31.7 | 27.0 | 50.8 | 54.3 | 42.6 | 36.5 |
7AO5 | 28.6 | 22.9 | 22.5 | 24.2 | 37.7 | 40.0 | 20.6 | 28.0 |
7DK1 | 46.2 | 22.4 | 22.9 | 25.9 | 53.4 | 54.4 | 27.7 | 44.5 |
7KDS | 97.6 | 123.5 | 125.8 | 93.1 | 119.0 | 123.1 | 83.9 | 95.2 |
7MJB | 33.7 | 54.9 | 55.3 | 25.2 | 42.4 | 43.4 | 28.4 | 32.1 |
7S87 | 49.9 | 57.2 | 58.1 | 36.7 | 58.4 | 59.0 | 37.2 | 49.0 |
7SY9 | 61.6 | 70.9 | 71.7 | 51.6 | 76.7 | 79.6 | 49.4 | 62.8 |
7TM9 | 21.2 | 22.9 | 21.3 | 16.7 | 28.1 | 28.6 | 16.8 | 20.7 |
7UV5 | 27.2 | 20.7 | 20.5 | 23.2 | 31.9 | 34.5 | 23.1 | 27.4 |
7WDA | 36.3 | 33.8 | 37.2 | 26.2 | 42.3 | 43.0 | 25.8 | 37.6 |
7Z1V | 20.2 | 19.5 | 22.1 | 16.6 | 25.9 | 26.6 | 16.3 | 21.0 |
7Z1Y | 27.2 | 10.9 | 11.1 | 21.4 | 34.6 | 36.1 | 24.6 | 25.6 |
7Z41 | 20.9 | 37.2 | 31.0 | 34.8 | 24.0 | 28.1 | 20.6 | 21.1 |
8AGQ | 12.3 | 18.5 | 16.4 | 10.9 | 13.4 | 13.6 | 11.2 | 12.1 |
8B1N | 31.8 | 18.1 | 17.6 | 23.5 | 47.9 | 41.2 | 24.1 | 34.0 |
8BXT | 0.0 | 21.9 | 22.8 | 16.9 | 25.4 | 25.7 | 15.9 | 18.5 |
8DA3 | 15.1 | 18.6 | 20.8 | 13.0 | 17.5 | 16.2 | 13.2 | 14.9 |
8E5V | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 |
8E60 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 |
8EGN | 41.0 | 35.8 | 35.9 | 33.8 | 44.1 | 47.8 | 33.5 | 40.2 |
8EPS | 40.3 | 55.6 | 57.6 | 32.1 | 45.2 | 46.8 | 43.1 | 38.9 |
8EW7 | 81.9 | 49.7 | 48.9 | 50.9 | 100.3 | 100.7 | 63.0 | 77.6 |
8FG7 | 23.0 | 22.5 | 22.2 | 21.9 | 29.4 | 28.2 | 20.0 | 22.6 |
8FT8 | 35.6 | 35.0 | 35.3 | 28.5 | 34.6 | 34.7 | 28.5 | 34.4 |
8GCA | 19.4 | 36.1 | 41.6 | 15.8 | 27.9 | 26.1 | 15.4 | 18.7 |
8K4Q | 56.7 | 64.2 | 64.2 | 26.6 | 77.9 | 79.4 | 40.9 | 54.2 |
8PQC | 32.8 | 39.2 | 41.2 | 28.8 | 39.3 | 53.4 | 28.6 | 32.9 |
8R5Q | 66.2 | 79.9 | 79.9 | 45.9 | 88.9 | 90.5 | 43.1 | 69.2 |
8RCC | 36.9 | 32.9 | 30.5 | 29.7 | 51.2 | 51.7 | 26.3 | 37.8 |
8SDW | 24.6 | 22.5 | 22.4 | 23.2 | 23.4 | 23.1 | 22.5 | 24.7 |
8SHR | 46.7 | 52.4 | 52.4 | 32.6 | 56.8 | 50.7 | 37.6 | 45.5 |
8SIO | 50.6 | 46.4 | 40.1 | 33.3 | 55.2 | 57.0 | 38.6 | 50.0 |
8SLU | 22.1 | -1.0 | 4.5 | 7.0 | 0.0 | 0.0 | 0.0 | 22.0 |
8SO5 | 19.9 | 8.7 | 7.9 | 15.0 | 0.0 | 34.0 | 18.3 | 19.6 |
8TCA | 29.5 | 6.1 | 5.8 | 18.6 | 65.7 | 51.5 | 19.9 | 29.5 |
8UFN | 42.4 | 73.4 | 79.8 | 29.7 | 59.0 | 68.2 | 29.7 | 41.3 |
8VEV | 51.6 | 28.1 | 27.2 | 35.3 | 78.1 | 77.8 | 37.3 | 55.3 |
8WT3 | 13.2 | 12.6 | 12.6 | 12.0 | 12.3 | 12.3 | 11.9 | 12.8 |
9CPL | 88.8 | 82.2 | 83.4 | 58.9 | 108.5 | 93.6 | 59.9 | 92.5 |
<B_i/B_20230630> | NA | +0% (sd=37%) | -1% (sd=40%) | -20% (sd=16%) | +26% (sd=21%) | +27% (sd=21%) | -15% (sd=12%) | -1% (sd=3%) |
The bottom line shows some overall statistics for each version: the average difference of those Wilson B values (relative to the 20230630 version) in percentages (plus the SD value). This shows for example that
We use the "operational resolution" for different (merged) reflection classes, i.e. taking unique reflections with a I/sig(I) value of at least 2 (or 1 or 0) and computing the diffraction limit where that number of reflections would fill out the full reciprocal space sphere.
When comparing diffraction limit values, we actually compare volumes (i.e. d*^3 values) to get an idea how many more or fewer reflections (in percentage) we get with different XDS versions. The tables itself contain actual diffraction limits (in Angstroem).
Values that differ by more than 20% (in volume, i.e. number of reflections) from the 20230630 versiona re shown in bold.
PDB | 20230630 | 20240712 | 20240723 | 20241002 | 20250119 | 20250224 | 20250320 | 20250327 |
4FQN | 2.08 | 1.70 | 1.70 | 1.94 | 2.04 | 2.04 | 1.96 | 2.07 |
4QKI | 1.84 | 1.88 | 1.88 | 1.82 | 1.86 | 1.86 | 1.82 | 1.83 |
5AUI | 1.48 | 1.62 | 1.63 | 1.48 | 1.48 | 1.48 | 1.47 | 1.48 |
5E9I | 1.83 | 1.46 | 1.46 | 1.78 | 1.89 | 1.87 | 1.83 | 1.81 |
5FBO | 1.89 | 1.92 | 1.92 | 1.86 | 1.91 | 1.91 | 1.89 | 1.90 |
5OD9 | 1.35 | 1.27 | 1.28 | 1.28 | 1.36 | 1.36 | 1.29 | 1.31 |
5ONZ | 2.10 | 2.00 | 2.01 | 2.03 | 2.09 | 2.10 | 1.99 | 2.07 |
5RG0 | 2.10 | 2.03 | 2.04 | 1.99 | 2.07 | 2.07 | 2.01 | 2.07 |
5SP6 | 1.27 | 1.24 | 1.24 | 1.21 | 1.26 | 1.25 | 1.20 | 1.25 |
5VZR | 1.76 | 1.47 | 1.46 | 1.71 | 1.77 | 1.77 | 1.71 | 1.75 |
6BLI | 2.61 | 2.52 | 2.52 | 2.36 | 2.42 | 2.42 | 2.37 | 2.46 |
6CK7 | 1.78 | 1.78 | 1.78 | 1.77 | 1.78 | 1.79 | 1.76 | 1.78 |
6CW0 | 1.48 | 1.25 | 1.25 | 1.40 | 1.45 | 1.45 | 1.42 | 1.47 |
6DEX | 2.18 | 2.00 | 2.00 | 2.11 | 2.20 | 2.18 | 2.12 | 2.17 |
6NQY | 2.58 | 2.52 | 2.53 | 2.50 | 2.61 | 2.61 | 2.51 | 2.56 |
6P8P | 1.77 | 1.76 | 1.77 | 1.69 | 1.80 | 1.80 | 1.70 | 1.75 |
6P8U | 2.17 | 1.99 | 1.98 | 2.06 | 2.19 | 2.18 | 2.10 | 2.15 |
6R16 | 3.10 | 3.07 | 3.09 | 3.01 | 3.16 | 3.16 | 3.00 | 3.10 |
6TPI | 2.35 | 2.29 | 2.30 | 2.19 | 2.32 | 2.30 | 2.19 | 2.34 |
6UCA | 3.31 | 3.87 | 3.88 | 3.24 | 3.36 | 3.40 | 3.25 | 3.29 |
6VZQ | 2.98 | 3.74 | 3.82 | 2.83 | 3.00 | 3.01 | 2.85 | 2.91 |
6VZW | 2.50 | 2.61 | 2.62 | 2.40 | 2.49 | 2.53 | 2.40 | 2.46 |
7AO5 | 2.46 | 2.36 | 2.36 | 2.35 | 2.46 | 2.49 | 2.32 | 2.44 |
7DK1 | 2.42 | 0.00 | 1.86 | 2.19 | 2.41 | 2.41 | 2.20 | 2.38 |
7KDS | 3.09 | 3.11 | 3.13 | 2.95 | 3.06 | 3.09 | 2.92 | 3.08 |
7MJB | 1.86 | 2.12 | 2.12 | 1.72 | 1.81 | 1.82 | 1.74 | 1.83 |
7S87 | 2.65 | 2.55 | 2.55 | 2.47 | 2.63 | 2.64 | 2.49 | 2.64 |
7SY9 | 2.63 | 2.43 | 2.43 | 2.57 | 2.64 | 2.64 | 2.52 | 2.63 |
7TM9 | 1.87 | 1.82 | 1.82 | 1.77 | 1.86 | 1.87 | 1.79 | 1.85 |
7UV5 | 1.62 | 1.54 | 1.54 | 1.57 | 1.62 | 1.63 | 1.58 | 1.61 |
7WDA | 2.32 | 2.26 | 2.27 | 2.14 | 2.28 | 2.29 | 2.12 | 2.30 |
7Z1V | 1.62 | 1.59 | 1.59 | 1.58 | 1.66 | 1.66 | 1.58 | 1.61 |
7Z1Y | 1.88 | 1.78 | 1.79 | 1.84 | 1.85 | 1.83 | 1.78 | 1.85 |
7Z41 | 2.37 | 2.45 | 2.30 | 2.33 | 2.34 | 2.36 | 2.30 | 2.39 |
8AGQ | 1.16 | 1.25 | 1.25 | 1.16 | 1.18 | 1.18 | 1.15 | 1.16 |
8B1N | 2.21 | 2.02 | 2.01 | 2.12 | 2.30 | 2.29 | 2.14 | 2.18 |
8BXT | 0.00 | 1.77 | 1.75 | 1.72 | 1.77 | 1.76 | 1.67 | 1.90 |
8DA3 | 1.22 | 1.26 | 1.26 | 1.19 | 1.24 | 1.24 | 1.19 | 1.22 |
8E5V | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 |
8E60 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 |
8EGN | 2.03 | 2.01 | 2.01 | 1.97 | 2.05 | 2.06 | 1.97 | 2.02 |
8EPS | 2.68 | 2.88 | 2.90 | 2.64 | 2.73 | 0.00 | 2.63 | 2.65 |
8EW7 | 3.36 | 3.06 | 3.05 | 3.07 | 3.31 | 3.30 | 3.10 | 3.34 |
8FG7 | 1.99 | 1.90 | 1.89 | 1.90 | 1.92 | 1.92 | 1.86 | 1.99 |
8FT8 | 1.67 | 1.65 | 1.65 | 1.60 | 1.67 | 1.67 | 1.60 | 1.66 |
8GCA | 1.79 | 2.05 | 2.07 | 1.71 | 1.82 | 1.84 | 1.70 | 1.77 |
8K4Q | 2.87 | 2.85 | 2.86 | 2.61 | 2.85 | 2.87 | 2.68 | 2.84 |
8PQC | 1.87 | 1.92 | 1.94 | 1.84 | 1.90 | 1.90 | 1.84 | 1.87 |
8R5Q | 3.07 | 3.04 | 3.05 | 2.90 | 3.02 | 3.02 | 2.92 | 3.06 |
8RCC | 2.73 | 2.75 | 2.70 | 2.67 | 2.90 | 2.90 | 2.66 | 2.71 |
8SDW | 1.62 | 1.61 | 1.61 | 1.61 | 1.62 | 1.62 | 1.60 | 1.62 |
8SHR | 1.97 | 1.86 | 1.86 | 1.81 | 1.94 | 1.94 | 1.82 | 1.95 |
8SIO | 2.28 | 2.26 | 2.26 | 2.13 | 2.28 | 2.29 | 2.16 | 2.26 |
8SLU | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 |
8SO5 | 2.15 | 2.00 | 1.96 | 2.02 | 0.00 | 2.14 | 2.06 | 2.12 |
8TCA | 2.42 | 1.59 | 0.00 | 2.22 | 2.44 | 2.47 | 2.24 | 2.39 |
8UFN | 3.01 | 3.31 | 3.34 | 2.63 | 2.99 | 3.08 | 2.69 | 2.93 |
8VEV | 2.95 | 2.40 | 2.38 | 2.64 | 2.94 | 2.94 | 2.71 | 2.93 |
8WT3 | 1.15 | 1.14 | 1.15 | 1.13 | 1.14 | 1.14 | 1.13 | 1.14 |
9CPL | 2.76 | 2.87 | 2.89 | 2.62 | 2.83 | 2.83 | 2.66 | 2.75 |
<i/20230630> | NA | +6% (sd=41%) | +4% (sd=37%) | -2% (sd=22%) | +13% (sd=20%) | +13% (sd=21%) | -0% (sd=18%) | +0% (sd=3%) |
The bottom line shows the average differences (and spread) of those diffraction limits - showing that:
Values that differ by more than 20% (in volume, i.e. number of reflections) from the 20230630 versiona re shown in bold.
PDB | 20230630 | 20240712 | 20240723 | 20241002 | 20250119 | 20250224 | 20250320 | 20250327 |
4FQN | 1.89 | 1.64 | 1.64 | 1.73 | 1.83 | 1.82 | 1.74 | 1.88 |
4QKI | 1.75 | 1.79 | 1.79 | 1.73 | 1.77 | 1.77 | 1.73 | 1.74 |
5AUI | 1.43 | 1.55 | 1.55 | 1.42 | 1.43 | 1.43 | 1.41 | 1.43 |
5E9I | 1.68 | 1.40 | 1.40 | 1.60 | 1.70 | 1.69 | 1.65 | 1.68 |
5FBO | 1.75 | 1.81 | 1.81 | 1.68 | 1.76 | 1.77 | 1.74 | 1.76 |
5OD9 | 1.26 | 1.21 | 1.22 | 1.19 | 1.28 | 1.28 | 1.20 | 1.23 |
5ONZ | 1.86 | 1.71 | 1.72 | 1.80 | 1.79 | 1.80 | 1.67 | 1.84 |
5RG0 | 1.83 | 1.75 | 1.76 | 1.70 | 1.80 | 1.79 | 1.72 | 1.81 |
5SP6 | 1.14 | 1.12 | 1.13 | 1.06 | 1.13 | 1.13 | 1.07 | 1.13 |
5VZR | 1.61 | 1.40 | 1.40 | 1.55 | 1.61 | 1.62 | 1.54 | 1.60 |
6BLI | 2.33 | 2.33 | 2.34 | 2.15 | 2.21 | 2.21 | 2.15 | 2.24 |
6CK7 | 1.68 | 1.69 | 1.69 | 1.67 | 1.68 | 1.69 | 1.66 | 1.68 |
6CW0 | 1.36 | 1.18 | 1.18 | 1.28 | 1.33 | 1.33 | 1.28 | 1.35 |
6DEX | 1.98 | 1.72 | 1.72 | 1.86 | 2.01 | 1.97 | 1.88 | 1.98 |
6NQY | 2.41 | 2.38 | 2.39 | 2.32 | 2.45 | 2.45 | 2.32 | 2.39 |
6P8P | 1.59 | 1.51 | 1.51 | 1.48 | 1.61 | 1.61 | 1.50 | 1.58 |
6P8U | 1.93 | 1.74 | 1.74 | 1.79 | 1.94 | 1.93 | 1.85 | 1.91 |
6R16 | 2.85 | 2.84 | 2.86 | 2.77 | 2.93 | 2.93 | 2.75 | 2.85 |
6TPI | 2.15 | 2.01 | 2.01 | 1.92 | 2.03 | 2.00 | 1.89 | 2.13 |
6UCA | 2.96 | 3.40 | 3.40 | 2.85 | 2.98 | 3.05 | 2.88 | 2.94 |
6VZQ | 2.62 | 3.00 | 3.04 | 2.44 | 2.65 | 2.65 | 2.49 | 2.58 |
6VZW | 2.22 | 2.29 | 2.30 | 2.07 | 2.17 | 2.21 | 2.09 | 2.19 |
7AO5 | 2.13 | 2.03 | 2.03 | 2.02 | 2.11 | 2.13 | 1.97 | 2.11 |
7DK1 | 2.17 | 0.00 | 1.71 | 1.89 | 2.11 | 2.10 | 1.88 | 2.13 |
7KDS | 2.88 | 2.85 | 2.86 | 2.66 | 2.78 | 2.80 | 2.63 | 2.87 |
7MJB | 1.70 | 2.03 | 2.03 | 1.51 | 1.59 | 1.60 | 1.52 | 1.68 |
7S87 | 2.42 | 2.35 | 2.36 | 2.24 | 2.37 | 2.38 | 2.25 | 2.41 |
7SY9 | 2.40 | 2.21 | 2.20 | 2.31 | 2.38 | 2.41 | 2.25 | 2.41 |
7TM9 | 1.65 | 1.62 | 1.61 | 1.54 | 1.63 | 1.64 | 1.55 | 1.63 |
7UV5 | 1.50 | 1.42 | 1.41 | 1.45 | 1.51 | 1.52 | 1.45 | 1.49 |
7WDA | 2.09 | 2.04 | 2.05 | 1.90 | 2.03 | 2.04 | 1.87 | 2.08 |
7Z1V | 1.45 | 1.44 | 1.43 | 1.42 | 1.50 | 1.51 | 1.41 | 1.45 |
7Z1Y | 1.73 | 1.68 | 1.68 | 1.69 | 1.72 | 1.70 | 1.64 | 1.72 |
7Z41 | 2.11 | 2.30 | 2.19 | 2.13 | 2.03 | 2.06 | 1.99 | 2.12 |
8AGQ | 1.09 | 1.17 | 1.18 | 1.08 | 1.11 | 1.11 | 1.08 | 1.09 |
8B1N | 1.96 | 1.74 | 1.73 | 1.84 | 2.02 | 2.01 | 1.85 | 1.93 |
8BXT | 0.00 | 1.58 | 1.56 | 1.51 | 1.54 | 1.53 | 1.46 | 1.72 |
8DA3 | 1.15 | 1.18 | 1.18 | 1.11 | 1.17 | 1.16 | 1.11 | 1.14 |
8E5V | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 |
8E60 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 |
8EGN | 1.90 | 1.88 | 1.88 | 1.83 | 1.93 | 1.95 | 1.83 | 1.89 |
8EPS | 2.42 | 2.60 | 2.61 | 2.39 | 2.46 | 0.00 | 2.36 | 2.40 |
8EW7 | 3.04 | 2.72 | 2.72 | 2.72 | 2.96 | 2.96 | 2.72 | 3.01 |
8FG7 | 1.83 | 1.73 | 1.72 | 1.72 | 1.74 | 1.73 | 1.66 | 1.83 |
8FT8 | 1.58 | 1.57 | 1.57 | 1.51 | 1.58 | 1.58 | 1.50 | 1.57 |
8GCA | 1.58 | 1.81 | 1.83 | 1.50 | 1.63 | 1.63 | 1.49 | 1.56 |
8K4Q | 2.51 | 2.49 | 2.49 | 2.16 | 2.41 | 2.43 | 2.24 | 2.45 |
8PQC | 1.76 | 1.81 | 1.82 | 1.72 | 1.79 | 1.79 | 1.72 | 1.75 |
8R5Q | 2.73 | 2.59 | 2.60 | 2.51 | 2.57 | 2.58 | 2.50 | 2.72 |
8RCC | 2.41 | 2.44 | 2.40 | 2.36 | 2.58 | 2.58 | 2.33 | 2.40 |
8SDW | 1.58 | 1.57 | 1.57 | 1.57 | 1.58 | 1.58 | 1.57 | 1.58 |
8SHR | 1.82 | 1.69 | 1.69 | 1.61 | 1.75 | 1.74 | 1.62 | 1.80 |
8SIO | 2.08 | 2.09 | 2.08 | 1.92 | 2.07 | 2.08 | 1.94 | 2.07 |
8SLU | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 |
8SO5 | 1.82 | 1.65 | 1.63 | 1.65 | 0.00 | 1.76 | 1.69 | 1.80 |
8TCA | 2.07 | 1.48 | 0.00 | 1.84 | 2.03 | 2.06 | 1.86 | 2.07 |
8UFN | 2.59 | 2.77 | 2.79 | 2.27 | 2.54 | 2.60 | 2.28 | 2.52 |
8VEV | 2.66 | 2.20 | 2.18 | 2.29 | 2.59 | 2.58 | 2.32 | 2.64 |
8WT3 | 1.11 | 1.12 | 1.12 | 1.10 | 1.11 | 1.11 | 1.10 | 1.11 |
9CPL | 2.57 | 2.69 | 2.70 | 2.37 | 2.63 | 2.64 | 2.39 | 2.56 |
<i/20230630> | 100% (sd=0%) | +8% (sd=39%) | +6% (sd=35%) | +5% (sd=23%) | +9% (sd=18%) | +9% (sd=18%) | +6% (sd=19%) | +1% (sd=3%) |
Values that differ by more than 20% (in volume, i.e. number of reflections) from the 20230630 versiona re shown in bold.
PDB | 20230630 | 20240712 | 20240723 | 20241002 | 20250119 | 20250224 | 20250320 | 20250327 |
4FQN | 1.67 | 1.58 | 1.58 | 1.59 | 1.64 | 1.64 | 1.59 | 1.67 |
4QKI | 1.66 | 1.70 | 1.70 | 1.65 | 1.68 | 1.68 | 1.65 | 1.66 |
5AUI | 1.37 | 1.47 | 1.48 | 1.37 | 1.37 | 1.37 | 1.37 | 1.37 |
5E9I | 1.49 | 1.35 | 1.35 | 1.41 | 1.48 | 1.48 | 1.46 | 1.50 |
5FBO | 1.57 | 1.66 | 1.66 | 1.51 | 1.57 | 1.57 | 1.55 | 1.56 |
5OD9 | 1.15 | 1.15 | 1.16 | 1.12 | 1.18 | 1.18 | 1.13 | 1.13 |
5ONZ | 1.51 | 1.43 | 1.44 | 1.50 | 1.47 | 1.48 | 1.40 | 1.50 |
5RG0 | 1.52 | 1.47 | 1.48 | 1.44 | 1.51 | 1.51 | 1.46 | 1.51 |
5SP6 | 0.97 | 0.96 | 0.97 | 0.91 | 0.96 | 0.96 | 0.93 | 0.96 |
5VZR | 1.44 | 1.35 | 1.35 | 1.41 | 1.45 | 1.45 | 1.41 | 1.44 |
6BLI | 1.93 | 2.10 | 2.10 | 1.91 | 1.96 | 1.96 | 1.92 | 1.95 |
6CK7 | 1.57 | 1.59 | 1.59 | 1.57 | 1.58 | 1.58 | 1.56 | 1.57 |
6CW0 | 1.20 | 1.14 | 1.14 | 1.16 | 1.20 | 1.20 | 1.17 | 1.20 |
6DEX | 1.68 | 1.54 | 1.54 | 1.58 | 1.70 | 1.68 | 1.61 | 1.69 |
6NQY | 2.21 | 2.23 | 2.24 | 2.15 | 2.24 | 2.24 | 2.15 | 2.20 |
6P8P | 1.37 | 1.32 | 1.32 | 1.31 | 1.39 | 1.39 | 1.32 | 1.36 |
6P8U | 1.66 | 1.58 | 1.58 | 1.57 | 1.67 | 1.66 | 1.61 | 1.64 |
6R16 | 2.59 | 2.59 | 2.61 | 2.55 | 2.66 | 2.66 | 2.53 | 2.59 |
6TPI | 1.84 | 1.71 | 1.71 | 1.66 | 1.72 | 1.71 | 1.65 | 1.84 |
6UCA | 2.56 | 2.77 | 2.76 | 2.49 | 2.58 | 2.63 | 2.54 | 2.54 |
6VZQ | 2.24 | 2.32 | 2.32 | 2.15 | 2.29 | 2.28 | 2.18 | 2.23 |
6VZW | 1.88 | 1.96 | 1.96 | 1.78 | 1.85 | 1.87 | 1.82 | 1.86 |
7AO5 | 1.79 | 1.74 | 1.74 | 1.74 | 1.79 | 1.80 | 1.71 | 1.78 |
7DK1 | 1.85 | 0.00 | 1.61 | 1.66 | 1.78 | 1.78 | 1.66 | 1.83 |
7KDS | 2.53 | 2.52 | 2.53 | 2.40 | 2.45 | 2.46 | 2.38 | 2.51 |
7MJB | 1.47 | 1.90 | 1.90 | 1.34 | 1.39 | 1.39 | 1.35 | 1.45 |
7S87 | 2.18 | 2.20 | 2.21 | 2.09 | 2.16 | 2.16 | 2.09 | 2.18 |
7SY9 | 2.05 | 2.00 | 2.00 | 1.99 | 2.03 | 2.06 | 1.97 | 2.05 |
7TM9 | 1.42 | 1.42 | 1.41 | 1.37 | 1.41 | 1.42 | 1.37 | 1.41 |
7UV5 | 1.37 | 1.33 | 1.33 | 1.34 | 1.38 | 1.39 | 1.34 | 1.37 |
7WDA | 1.82 | 1.82 | 1.83 | 1.71 | 1.79 | 1.79 | 1.70 | 1.82 |
7Z1V | 1.28 | 1.29 | 1.29 | 1.27 | 1.32 | 1.33 | 1.26 | 1.28 |
7Z1Y | 1.55 | 1.57 | 1.58 | 1.55 | 1.56 | 1.54 | 1.49 | 1.54 |
7Z41 | 1.81 | 2.08 | 2.03 | 1.85 | 1.73 | 1.76 | 1.70 | 1.82 |
8AGQ | 1.03 | 1.09 | 1.09 | 1.01 | 1.03 | 1.04 | 1.01 | 1.03 |
8B1N | 1.65 | 1.52 | 1.52 | 1.57 | 1.68 | 1.68 | 1.58 | 1.63 |
8BXT | 0.00 | 1.38 | 1.37 | 1.33 | 1.35 | 1.34 | 1.30 | 1.46 |
8DA3 | 1.07 | 1.10 | 1.10 | 1.05 | 1.09 | 1.09 | 1.05 | 1.07 |
8E5V | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 |
8E60 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 |
8EGN | 1.75 | 1.76 | 1.76 | 1.71 | 1.78 | 1.80 | 1.72 | 1.74 |
8EPS | 2.18 | 2.31 | 2.32 | 2.16 | 2.20 | 0.00 | 2.14 | 2.16 |
8EW7 | 2.66 | 2.47 | 2.47 | 2.45 | 2.62 | 2.61 | 2.47 | 2.63 |
8FG7 | 1.64 | 1.56 | 1.55 | 1.55 | 1.56 | 1.55 | 1.51 | 1.63 |
8FT8 | 1.47 | 1.48 | 1.48 | 1.43 | 1.47 | 1.47 | 1.42 | 1.47 |
8GCA | 1.39 | 1.58 | 1.59 | 1.35 | 1.43 | 1.42 | 1.34 | 1.38 |
8K4Q | 2.08 | 2.25 | 2.25 | 1.86 | 2.00 | 2.00 | 1.91 | 2.02 |
8PQC | 1.61 | 1.66 | 1.67 | 1.60 | 1.64 | 1.65 | 1.59 | 1.61 |
8R5Q | 2.29 | 2.20 | 2.20 | 2.14 | 2.16 | 2.16 | 2.13 | 2.29 |
8RCC | 2.13 | 2.16 | 2.14 | 2.11 | 2.25 | 2.25 | 2.09 | 2.13 |
8SDW | 1.55 | 1.55 | 1.55 | 1.54 | 1.55 | 1.55 | 1.55 | 1.55 |
8SHR | 1.59 | 1.51 | 1.51 | 1.45 | 1.53 | 1.54 | 1.46 | 1.58 |
8SIO | 1.86 | 1.88 | 1.87 | 1.76 | 1.85 | 1.86 | 1.78 | 1.85 |
8SLU | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 |
8SO5 | 1.48 | 1.41 | 1.41 | 1.38 | 0.00 | 1.44 | 1.40 | 1.47 |
8TCA | 1.68 | 1.42 | 0.00 | 1.55 | 1.65 | 1.66 | 1.57 | 1.71 |
8UFN | 2.19 | 2.41 | 2.41 | 2.02 | 2.16 | 2.19 | 2.02 | 2.15 |
8VEV | 2.25 | 2.02 | 2.02 | 2.02 | 2.20 | 2.20 | 2.04 | 2.26 |
8WT3 | 1.08 | 1.09 | 1.09 | 1.07 | 1.08 | 1.08 | 1.07 | 1.08 |
9CPL | 2.27 | 2.40 | 2.40 | 2.12 | 2.31 | 2.32 | 2.14 | 2.25 |
<i/20230630> | 100% (sd=0%) | +6% (sd=35%) | +5% (sd=31%) | +7% (sd=21%) | +7% (sd=16%) | +7% (sd=17%) | +8% (sd=18%) | +1% (sd=3%) |
For those datasets (out of the 60 examples) where the operational resolution for I/sig(I)>2 reflections is very different, we can compare the three 2D plots produced by autoPROC:
PDB | Comparison (click for larger view) |
4FQN | ![]() |
5E9I | ![]() |
5VZR | ![]() |
6BLI | ![]() |
6CW0 | ![]() |
6DEX | ![]() |
6P8U | ![]() |
6VZQ | ![]() |
7DK1 | ![]() |
7WDA | ![]() |
8B1N | ![]() |
8EW7 | ![]() |
8K4Q | ![]() |
8SO5 | ![]() |
8TCA | ![]() |
8UFN | ![]() |
8VEV | ![]() |