ComparisonProcessing202503

Please also check the latest information at ComparisonProcessing202504

(see also previous investigations 1 and 2)

Content:

• Introduction
• Comparison using 60 example datasets
• Graphical (Wilson plot, I/sig(I), CC(1/2), Rpim)
• Wilson B
• Diffraction limits
• Operational resolution for I/sig(I) > 2 reflections
• Operational resolution for I/sig(I) > 1 reflections
• Operational resolution for I/sig(I) > 0 reflections
• Graphical (STARANISO 2D plots)

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Introduction

See also:

• (202502-202503) Comparison of XDS 2025 versions in processing
• (202409-202410) Comparison of XDS 2024 versions in processing

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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)

• Wilson plot: XDS_ASCII.HKL merged using XDSCONV and resulting MTZ file then given to CTRUNCATE
• CC(1/2), <I/sigI>, Rpim: computing merging stats with MRFANA on XDS_ASCII.HKL

PDB	Wilson plot	CC(1/2)	<I/sigI>	Rpim
4FQN
4QKI
5AUI
5E9I
5FBO
5OD9
5ONZ
5RG0
5SP6
5VZR
6BLI
6CK7
6CW0
6DEX
6NQY
6P8P
6P8U
6R16
6TPI
6UCA
6VZQ
6VZW
7AO5
7DK1
7KDS
7MJB
7S87
7SY9
7TM9
7UV5
7WDA
7Z1V
7Z1Y
7Z41
8AGQ
8B1N
8BXT
8DA3
8EGN
8EPS
8EW7
8FG7
8FT8
8GCA
8K4Q
8PQC
8R5Q
8RCC
8SDW
8SHR
8SIO
8SO5
8TCA
8UFN
8VEV
8WT3
9CPL

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

• the 20240712 and 20240723 versions result in extremely different Wilson B values (large spread)
• the 20241002-20250224 versions have a tendency to over-estimate the Wilson B factor ("negative bias" in intensities)
• the 20250320 version underestimates the Wilson B ("positive bias" in intensities
• the 20250327 version behaves very similar to the 20230630 version

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:

• the 20240712 and 20240723 versions result in extremely different values (large spread)
• the 20241002-20250320 versions are less spread out, but still quite different
• the 20250327 version behaves very similar to the 20230630 version

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
5E9I
5VZR
6BLI
6CW0
6DEX
6P8U
6VZQ
7DK1
7WDA
8B1N
8EW7
8K4Q
8SO5
8TCA
8UFN
8VEV

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Page started 31st March 2025, 12:30:45 UTC