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Content:

Introduction

See also:

Comparison using 60 example datasets

Here we take the data from XDS/CORRECT, i.e. XDS_ASCII.HKL. 1

Graphical (Wilson plot, I/sig(I), CC(1/2), Rpim)

PDB Wilson plot CC(1/2) <I/sigI> Rpim
4FQN plot_wilson_4FQN_xds_ctruncate.png plot_wilson_4FQN_xds_mrfana_CC12.png plot_wilson_4FQN_xds_mrfana_IsigI.png plot_wilson_4FQN_xds_mrfana_Rpim.png
4QKI plot_wilson_4QKI_xds_ctruncate.png plot_wilson_4QKI_xds_mrfana_CC12.png plot_wilson_4QKI_xds_mrfana_IsigI.png plot_wilson_4QKI_xds_mrfana_Rpim.png
5AUI plot_wilson_5AUI_xds_ctruncate.png plot_wilson_5AUI_xds_mrfana_CC12.png plot_wilson_5AUI_xds_mrfana_IsigI.png plot_wilson_5AUI_xds_mrfana_Rpim.png
5E9I plot_wilson_5E9I_xds_ctruncate.png plot_wilson_5E9I_xds_mrfana_CC12.png plot_wilson_5E9I_xds_mrfana_IsigI.png plot_wilson_5E9I_xds_mrfana_Rpim.png
5FBO plot_wilson_5FBO_xds_ctruncate.png plot_wilson_5FBO_xds_mrfana_CC12.png plot_wilson_5FBO_xds_mrfana_IsigI.png plot_wilson_5FBO_xds_mrfana_Rpim.png
5OD9 plot_wilson_5OD9_xds_ctruncate.png plot_wilson_5OD9_xds_mrfana_CC12.png plot_wilson_5OD9_xds_mrfana_IsigI.png plot_wilson_5OD9_xds_mrfana_Rpim.png
5ONZ plot_wilson_5ONZ_xds_ctruncate.png plot_wilson_5ONZ_xds_mrfana_CC12.png plot_wilson_5ONZ_xds_mrfana_IsigI.png plot_wilson_5ONZ_xds_mrfana_Rpim.png
5RG0 plot_wilson_5RG0_xds_ctruncate.png plot_wilson_5RG0_xds_mrfana_CC12.png plot_wilson_5RG0_xds_mrfana_IsigI.png plot_wilson_5RG0_xds_mrfana_Rpim.png
5SP6 plot_wilson_5SP6_xds_ctruncate.png plot_wilson_5SP6_xds_mrfana_CC12.png plot_wilson_5SP6_xds_mrfana_IsigI.png plot_wilson_5SP6_xds_mrfana_Rpim.png
5VZR plot_wilson_5VZR_xds_ctruncate.png plot_wilson_5VZR_xds_mrfana_CC12.png plot_wilson_5VZR_xds_mrfana_IsigI.png plot_wilson_5VZR_xds_mrfana_Rpim.png
6BLI plot_wilson_6BLI_xds_ctruncate.png plot_wilson_6BLI_xds_mrfana_CC12.png plot_wilson_6BLI_xds_mrfana_IsigI.png plot_wilson_6BLI_xds_mrfana_Rpim.png
6CK7 plot_wilson_6CK7_xds_ctruncate.png plot_wilson_6CK7_xds_mrfana_CC12.png plot_wilson_6CK7_xds_mrfana_IsigI.png plot_wilson_6CK7_xds_mrfana_Rpim.png
6CW0 plot_wilson_6CW0_xds_ctruncate.png plot_wilson_6CW0_xds_mrfana_CC12.png plot_wilson_6CW0_xds_mrfana_IsigI.png plot_wilson_6CW0_xds_mrfana_Rpim.png
6DEX plot_wilson_6DEX_xds_ctruncate.png plot_wilson_6DEX_xds_mrfana_CC12.png plot_wilson_6DEX_xds_mrfana_IsigI.png plot_wilson_6DEX_xds_mrfana_Rpim.png
6NQY plot_wilson_6NQY_xds_ctruncate.png plot_wilson_6NQY_xds_mrfana_CC12.png plot_wilson_6NQY_xds_mrfana_IsigI.png plot_wilson_6NQY_xds_mrfana_Rpim.png
6P8P plot_wilson_6P8P_xds_ctruncate.png plot_wilson_6P8P_xds_mrfana_CC12.png plot_wilson_6P8P_xds_mrfana_IsigI.png plot_wilson_6P8P_xds_mrfana_Rpim.png
6P8U plot_wilson_6P8U_xds_ctruncate.png plot_wilson_6P8U_xds_mrfana_CC12.png plot_wilson_6P8U_xds_mrfana_IsigI.png plot_wilson_6P8U_xds_mrfana_Rpim.png
6R16 plot_wilson_6R16_xds_ctruncate.png plot_wilson_6R16_xds_mrfana_CC12.png plot_wilson_6R16_xds_mrfana_IsigI.png plot_wilson_6R16_xds_mrfana_Rpim.png
6TPI plot_wilson_6TPI_xds_ctruncate.png plot_wilson_6TPI_xds_mrfana_CC12.png plot_wilson_6TPI_xds_mrfana_IsigI.png plot_wilson_6TPI_xds_mrfana_Rpim.png
6UCA plot_wilson_6UCA_xds_ctruncate.png plot_wilson_6UCA_xds_mrfana_CC12.png plot_wilson_6UCA_xds_mrfana_IsigI.png plot_wilson_6UCA_xds_mrfana_Rpim.png
6VZQ plot_wilson_6VZQ_xds_ctruncate.png plot_wilson_6VZQ_xds_mrfana_CC12.png plot_wilson_6VZQ_xds_mrfana_IsigI.png plot_wilson_6VZQ_xds_mrfana_Rpim.png
6VZW plot_wilson_6VZW_xds_ctruncate.png plot_wilson_6VZW_xds_mrfana_CC12.png plot_wilson_6VZW_xds_mrfana_IsigI.png plot_wilson_6VZW_xds_mrfana_Rpim.png
7AO5 plot_wilson_7AO5_xds_ctruncate.png plot_wilson_7AO5_xds_mrfana_CC12.png plot_wilson_7AO5_xds_mrfana_IsigI.png plot_wilson_7AO5_xds_mrfana_Rpim.png
7DK1 plot_wilson_7DK1_xds_ctruncate.png plot_wilson_7DK1_xds_mrfana_CC12.png plot_wilson_7DK1_xds_mrfana_IsigI.png plot_wilson_7DK1_xds_mrfana_Rpim.png
7KDS plot_wilson_7KDS_xds_ctruncate.png plot_wilson_7KDS_xds_mrfana_CC12.png plot_wilson_7KDS_xds_mrfana_IsigI.png plot_wilson_7KDS_xds_mrfana_Rpim.png
7MJB plot_wilson_7MJB_xds_ctruncate.png plot_wilson_7MJB_xds_mrfana_CC12.png plot_wilson_7MJB_xds_mrfana_IsigI.png plot_wilson_7MJB_xds_mrfana_Rpim.png
7S87 plot_wilson_7S87_xds_ctruncate.png plot_wilson_7S87_xds_mrfana_CC12.png plot_wilson_7S87_xds_mrfana_IsigI.png plot_wilson_7S87_xds_mrfana_Rpim.png
7SY9 plot_wilson_7SY9_xds_ctruncate.png plot_wilson_7SY9_xds_mrfana_CC12.png plot_wilson_7SY9_xds_mrfana_IsigI.png plot_wilson_7SY9_xds_mrfana_Rpim.png
7TM9 plot_wilson_7TM9_xds_ctruncate.png plot_wilson_7TM9_xds_mrfana_CC12.png plot_wilson_7TM9_xds_mrfana_IsigI.png plot_wilson_7TM9_xds_mrfana_Rpim.png
7UV5 plot_wilson_7UV5_xds_ctruncate.png plot_wilson_7UV5_xds_mrfana_CC12.png plot_wilson_7UV5_xds_mrfana_IsigI.png plot_wilson_7UV5_xds_mrfana_Rpim.png
7WDA plot_wilson_7WDA_xds_ctruncate.png plot_wilson_7WDA_xds_mrfana_CC12.png plot_wilson_7WDA_xds_mrfana_IsigI.png plot_wilson_7WDA_xds_mrfana_Rpim.png
7Z1V plot_wilson_7Z1V_xds_ctruncate.png plot_wilson_7Z1V_xds_mrfana_CC12.png plot_wilson_7Z1V_xds_mrfana_IsigI.png plot_wilson_7Z1V_xds_mrfana_Rpim.png
7Z1Y plot_wilson_7Z1Y_xds_ctruncate.png plot_wilson_7Z1Y_xds_mrfana_CC12.png plot_wilson_7Z1Y_xds_mrfana_IsigI.png plot_wilson_7Z1Y_xds_mrfana_Rpim.png
7Z41 plot_wilson_7Z41_xds_ctruncate.png plot_wilson_7Z41_xds_mrfana_CC12.png plot_wilson_7Z41_xds_mrfana_IsigI.png plot_wilson_7Z41_xds_mrfana_Rpim.png
8AGQ plot_wilson_8AGQ_xds_ctruncate.png plot_wilson_8AGQ_xds_mrfana_CC12.png plot_wilson_8AGQ_xds_mrfana_IsigI.png plot_wilson_8AGQ_xds_mrfana_Rpim.png
8B1N plot_wilson_8B1N_xds_ctruncate.png plot_wilson_8B1N_xds_mrfana_CC12.png plot_wilson_8B1N_xds_mrfana_IsigI.png plot_wilson_8B1N_xds_mrfana_Rpim.png
8BXT plot_wilson_8BXT_xds_ctruncate.png plot_wilson_8BXT_xds_mrfana_CC12.png plot_wilson_8BXT_xds_mrfana_IsigI.png plot_wilson_8BXT_xds_mrfana_Rpim.png
8DA3 plot_wilson_8DA3_xds_ctruncate.png plot_wilson_8DA3_xds_mrfana_CC12.png plot_wilson_8DA3_xds_mrfana_IsigI.png plot_wilson_8DA3_xds_mrfana_Rpim.png
8EGN plot_wilson_8EGN_xds_ctruncate.png plot_wilson_8EGN_xds_mrfana_CC12.png plot_wilson_8EGN_xds_mrfana_IsigI.png plot_wilson_8EGN_xds_mrfana_Rpim.png
8EPS plot_wilson_8EPS_xds_ctruncate.png plot_wilson_8EPS_xds_mrfana_CC12.png plot_wilson_8EPS_xds_mrfana_IsigI.png plot_wilson_8EPS_xds_mrfana_Rpim.png
8EW7 plot_wilson_8EW7_xds_ctruncate.png plot_wilson_8EW7_xds_mrfana_CC12.png plot_wilson_8EW7_xds_mrfana_IsigI.png plot_wilson_8EW7_xds_mrfana_Rpim.png
8FG7 plot_wilson_8FG7_xds_ctruncate.png plot_wilson_8FG7_xds_mrfana_CC12.png plot_wilson_8FG7_xds_mrfana_IsigI.png plot_wilson_8FG7_xds_mrfana_Rpim.png
8FT8 plot_wilson_8FT8_xds_ctruncate.png plot_wilson_8FT8_xds_mrfana_CC12.png plot_wilson_8FT8_xds_mrfana_IsigI.png plot_wilson_8FT8_xds_mrfana_Rpim.png
8GCA plot_wilson_8GCA_xds_ctruncate.png plot_wilson_8GCA_xds_mrfana_CC12.png plot_wilson_8GCA_xds_mrfana_IsigI.png plot_wilson_8GCA_xds_mrfana_Rpim.png
8K4Q plot_wilson_8K4Q_xds_ctruncate.png plot_wilson_8K4Q_xds_mrfana_CC12.png plot_wilson_8K4Q_xds_mrfana_IsigI.png plot_wilson_8K4Q_xds_mrfana_Rpim.png
8PQC plot_wilson_8PQC_xds_ctruncate.png plot_wilson_8PQC_xds_mrfana_CC12.png plot_wilson_8PQC_xds_mrfana_IsigI.png plot_wilson_8PQC_xds_mrfana_Rpim.png
8R5Q plot_wilson_8R5Q_xds_ctruncate.png plot_wilson_8R5Q_xds_mrfana_CC12.png plot_wilson_8R5Q_xds_mrfana_IsigI.png plot_wilson_8R5Q_xds_mrfana_Rpim.png
8RCC plot_wilson_8RCC_xds_ctruncate.png plot_wilson_8RCC_xds_mrfana_CC12.png plot_wilson_8RCC_xds_mrfana_IsigI.png plot_wilson_8RCC_xds_mrfana_Rpim.png
8SDW plot_wilson_8SDW_xds_ctruncate.png plot_wilson_8SDW_xds_mrfana_CC12.png plot_wilson_8SDW_xds_mrfana_IsigI.png plot_wilson_8SDW_xds_mrfana_Rpim.png
8SHR plot_wilson_8SHR_xds_ctruncate.png plot_wilson_8SHR_xds_mrfana_CC12.png plot_wilson_8SHR_xds_mrfana_IsigI.png plot_wilson_8SHR_xds_mrfana_Rpim.png
8SIO plot_wilson_8SIO_xds_ctruncate.png plot_wilson_8SIO_xds_mrfana_CC12.png plot_wilson_8SIO_xds_mrfana_IsigI.png plot_wilson_8SIO_xds_mrfana_Rpim.png
8SO5 plot_wilson_8SO5_xds_ctruncate.png plot_wilson_8SO5_xds_mrfana_CC12.png plot_wilson_8SO5_xds_mrfana_IsigI.png plot_wilson_8SO5_xds_mrfana_Rpim.png
8TCA plot_wilson_8TCA_xds_ctruncate.png plot_wilson_8TCA_xds_mrfana_CC12.png plot_wilson_8TCA_xds_mrfana_IsigI.png plot_wilson_8TCA_xds_mrfana_Rpim.png
8UFN plot_wilson_8UFN_xds_ctruncate.png plot_wilson_8UFN_xds_mrfana_CC12.png plot_wilson_8UFN_xds_mrfana_IsigI.png plot_wilson_8UFN_xds_mrfana_Rpim.png
8VEV plot_wilson_8VEV_xds_ctruncate.png plot_wilson_8VEV_xds_mrfana_CC12.png plot_wilson_8VEV_xds_mrfana_IsigI.png plot_wilson_8VEV_xds_mrfana_Rpim.png
8WT3 plot_wilson_8WT3_xds_ctruncate.png plot_wilson_8WT3_xds_mrfana_CC12.png plot_wilson_8WT3_xds_mrfana_IsigI.png plot_wilson_8WT3_xds_mrfana_Rpim.png
9CPL plot_wilson_9CPL_xds_ctruncate.png plot_wilson_9CPL_xds_mrfana_CC12.png plot_wilson_9CPL_xds_mrfana_IsigI.png plot_wilson_9CPL_xds_mrfana_Rpim.png

Wilson B

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

Diffraction limits

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).

Comparing operational resolution (for I/sig(I)>2 reflections)

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:

Comparing operational resolution (for I/sig(I)>1 reflections)

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%)

Comparing operational resolution (for I/sig(I)>0 reflections)

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%)

Graphical (STARANISO 2D plots)

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 4FQN_staraniso_montage.png
5E9I 5E9I_staraniso_montage.png
5VZR 5VZR_staraniso_montage.png
6BLI 6BLI_staraniso_montage.png
6CW0 6CW0_staraniso_montage.png
6DEX 6DEX_staraniso_montage.png
6P8U 6P8U_staraniso_montage.png
6VZQ 6VZQ_staraniso_montage.png
7DK1 7DK1_staraniso_montage.png
7WDA 7WDA_staraniso_montage.png
8B1N 8B1N_staraniso_montage.png
8EW7 8EW7_staraniso_montage.png
8K4Q 8K4Q_staraniso_montage.png
8SO5 8SO5_staraniso_montage.png
8TCA 8TCA_staraniso_montage.png
8UFN 8UFN_staraniso_montage.png
8VEV 8VEV_staraniso_montage.png