Table 1. Scaling statistics for data with different ice-ring treatments.
The HKL-2000 ▶ package (Otwinowski & Minor, 2001 ▶) was used in all cases with the same near-default parameters. The left block entitled ‘Using background rejection’ relied on DENZO’s rejection of measurements with uneven background, without pre-processing of the images. The center block pre-processed the images to exclude pixels within the resolution ranges of the ice rings. The right block used DeIce pre-processing to subtract the ice diffraction. Resolution shells containing the ice rings, in which there is greatest impact, are shown in bold.
| Using background rejection | Processed with ice rings excluded | Processed with ice-ring subtraction | |||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Resolution (Å) | 〈I〉 | 〈I/σ(I)〉 | χ2 | Rmerge | Completeness (%) | 〈I〉 | 〈I/σ(I)〉 | χ2 | Rmerge | Completeness (%) | 〈I〉 | 〈I/σ(I)〉 | χ2 | Rmerge | Completeness (%) |
| ∞–4.27 | 34036 | 22.9 | 0.94 | 0.032 | 85 | 33769 | 22.9 | 0.94 | 0.032 | 85 | 34541 | 22.9 | 0.92 | 0.032 | 85 |
| 4.27–3.39 | 33383 | 19.1 | 0.99 | 0.036 | 57 | 33987 | 19.3 | 0.94 | 0.035 | 33 | 35182 | 19.2 | 1.19 | 0.037 | 90 |
| 3.39–2.96 | 18028 | 16.9 | 1.04 | 0.046 | 94 | 17872 | 16.9 | 1.03 | 0.046 | 94 | 18058 | 16.9 | 1.02 | 0.046 | 94 |
| 2.96–2.69 | 9364 | 13.1 | 0.95 | 0.057 | 95 | 9307 | 13.1 | 0.95 | 0.057 | 95 | 9367 | 13.1 | 0.96 | 0.057 | 95 |
| 2.69–2.50 | 6431 | 10.6 | 0.94 | 0.070 | 96 | 6407 | 10.6 | 0.94 | 0.070 | 96 | 6409 | 10.6 | 0.95 | 0.070 | 96 |
| 2.50–2.35 | 4996 | 9.3 | 1.01 | 0.084 | 96 | 4996 | 9.3 | 1.01 | 0.084 | 96 | 4960 | 9.4 | 1.00 | 0.084 | 96 |
| 2.35–2.23 | 3814 | 5.2 | 0.88 | 0.100 | 46 | 3891 | 5.3 | 0.90 | 0.106 | 40 | 4928 | 5.3 | 1.97 | 0.164 | 89 |
| 2.23–2.14 | 3088 | 4.5 | 0.85 | 0.121 | 71 | 3347 | 4.8 | 0.83 | 0.121 | 60 | 3613 | 5.1 | 1.13 | 0.128 | 96 |
| 2.14–2.05 | 2831 | 6.4 | 1.16 | 0.144 | 97 | 2838 | 6.4 | 1.16 | 0.144 | 97 | 2796 | 6.4 | 1.17 | 0.146 | 97 |
| 2.05–1.98 | 2216 | 5.5 | 1.19 | 0.172 | 97 | 2201 | 5.4 | 1.18 | 0.173 | 97 | 2217 | 5.5 | 1.20 | 0.172 | 97 |
| 1.98–1.92 | 870 | 2.4 | 1.22 | 0.312 | 63 | 1093 | 2.9 | 1.24 | 0.283 | 43 | 1986 ▶ | 4.6 | 1.96 | 0.261 | 95 |
| 1.92–1.87 | 318 | 0.7 | 1.04 | 0.666 | 38 | 831 | 1.5 | 0.94 | 0.371 | 20 | 1881 | 2.3 | 1.46 | 0.348 | 94 |
| 1.87–1.82 | 713 | 2.6 | 1.23 | 0.402 | 98 | 709 | 2.6 | 1.25 | 0.406 | 98 | 736 | 2.7 | 1.26 | 0.391 | 98 |
| 1.82–1.77 | 662 | 2.5 | 1.24 | 0.431 | 98 | 663 | 2.5 | 1.24 | 0.430 | 98 | 658 | 2.5 | 1.25 | 0.434 | 98 |
| 1.77–1.73 | 560 | 2.1 | 1.27 | 0.504 | 98 | 558 | 2.1 | 1.28 | 0.510 | 98 | 547 | 2.1 | 1.28 | 0.516 | 98 |
| ∞–1.73 | 7891 | 12.3 | 1.07 | 0.064 | 82 | 7671 | 12.2 | 1.08 | 0.065 | 77 | 8244 | 11.7 | 1.23 | 0.069 | 95 |