Table 1. Data collection and processing.
Values in parentheses are for the outer shell.
| BR1 | BR2 | Thaumatin | Lysozyme | Thermolysin | Maelstrom | |
|---|---|---|---|---|---|---|
| Diffraction source | ID29, ESRF | ID29, ESRF | ID29, ESRF | ID23-1, ESRF | ID23-1, ESRF | ID23-1, ESRF |
| Wavelength () | 0.976 | 0.976 | 0.969 | 0.979 | 1.282 | 0.979 |
| Temperature (K) | 100 | 100 | 100 | 100 | 100 | 100 |
| Detector | PILATUS3 6M | PILATUS3 6M | PILATUS3 6M | PILATUS 6M | PILATUS 6M | PILATUS 6M |
| Beam diameter (m) | 20 | 10 | 10 | 10 | 10 | 10 |
| Flux (photonss1) | 3 1011 | 1.5 1011 | 8.7 1011 | 3.5 1010 | 4.0 1010 | 9.5 1010 |
| Absolute dose per point, two-dimensional grid (MGy) | 0.013 | 0.16 | 0.016 | 0.085 | 0.17 | 0.34 |
| Absolute dose per partial data set (MGy) | 3.4 | 6.8 | 2.1 | 11.9 | 20.4 | 4.5 |
| Partial data sets collected | 10 | 59 | 100 | 54 | 96 | 137 |
| Partial data sets processed | 10 | 38 | 78 | 40 | 77 | 122 |
| Partial data sets merged | 9 | 10 | 74 | 21 | 49 | 45 |
| Space group | P63 | P63 | P41212 | P21 | P6122 | H32 |
| Unit-cell parameters (, ) | a = b = 61.13, c = 110.31 | a = b = 61.25, c = 110.89 | a = b = 57.93, c = 150.64 | a = 27.58, b = 62.64, c = 59.55, = 91.06 | a = b = 92.87, c = 92.87 | a = b = 109.95, c = 623.53 |
| Resolution range () | 20.052.29 (2.412.29) | 19.732.54 (2.682.54) | 19.761.19 (1.261.19) | 19.731.59 (1.681.59) | 19.881.27 (1.331.27) | 20.103.46 (3.653.46) |
| Total No. of reflections | 47395 | 37209 | 4188764 | 96305 | 3330113 | 562987 |
| No. of unique reflections | 9802 | 7306 | 81704 | 23004 | 80728 | 19167 |
| Completeness (%) | 92.7 (90.6) | 96.7 (81.4) | 99.4 (96.1) | 85.0 (82.1) | 92.0 (53.4) | 98.7 (94.6) |
| Multiplicity | 4.8 (4.6) | 5.1 (4.3) | 51.3 (48.4) | 4.2 (4.0) | 41.3 (8.6) | 29.4 (27.7) |
| Half-set correlation CC1/2 | 0.998 (0.409) | 0.938 (0.263) | 0.999 (0.692) | 0.989 (0.541) | 0.998 (0.321) | 0.997 (0.39) |
| I/(I) | 13.0 (2.7) | 4.8 (1.2) | 48.7 (2.8) | 8.0 (2.2) | 25.4 (2.7) | 9.5 (1.2) |
| R p.i.m. | 0.050 (0.548) | 0.181 (0.797) | 0.034 (0.503) | 0.080 (0.486) | 0.017 (0.344) | 0.078 (0.638) |
| B factor, Wilson plot (2) | 37.0 | 26.5 | 9.6 | 12.5 | 14.9 | 88.1 |