Table 1. Data collection and merging statistics.
Values for the highest resolution shell in the case of conservative cutoff are given in parentheses () and for the cutoff chosen as optimal are given in square brackets []. SIM represents a simulated data set generated by MLFSOM (Holton et al., 2014 ▸).
| Data set | SIM | TL | CDO | EP | POLI | BO† |
|---|---|---|---|---|---|---|
| Data set DOI | 10.15785/SBGRID/746 | 10.5281/zenodo.49559 | 10.15785/SBGRID/751 | 10.18430/m34y4g | 10.5281/zenodo.3369718 | 10.18430/m36i3j |
| X-ray source | MLFSOM | BL I03, Diamond Light Source | BL 5.0.1. Advanced Light Source | BL14.1, BESSY II | BL14.1, BESSY II | BL14.1, BESSY II |
| Wavelength (Å) | 1.0000 | 1.2276 | 0.9774 | 0.9184 | 0.9184 | 0.9184 |
| Detector | Simulated PILATUS 6M | PILATUS 6M | ADSC | PILATUS 6M | PILATUS 6M | MAR mosaic CCD |
| Temperature (K) | N/A | N/A | 100 | 100 | 100 | 100 |
| Crystal-to-detector distance (mm) | 150.0 | 209.4 | 150.0 | 180.8 | 446.3 | 313.5 |
| Oscillation angle/range (°) | 1/100 | 0.1/720 | 1/218 | 0.1/200 | 0.1/360 | 0.5/108.5 |
| Resolution range (Å) | 38.64–1.30 (1.98–1.72) [1.40–1.30] | 79.98–1.50 (1.90–1.80) [1.60–1.50] | 41.96–1.50 (2.10–2.00) [1.60–1.50] | 49.64–1.20 (1.51–1.44) [1.25–1.20] | 47.32–2.00 (2.38–2.30) [2.10–2.00] | 47.35–2.59 (2.67–2.59) 〈2.59–2.50〉† |
| Space group | P43212 | P6122 | P43212 | P21 | P212121 | F222 |
| Unit-cell parameters | ||||||
| a (Å) | 77.24 | 92.35 | 57.63 | 45.20 | 58.27 | 134.5 |
| b (Å) | 77.24 | 92.35 | 57.63 | 73.10 | 79.76 | 204.1 |
| c (Å) | 38.66 | 127.71 | 122.39 | 52.57 | 94.64 | 227.0 |
| α (°) | 90.00 | 90.00 | 90.00 | 90.00 | 90.00 | 90.00 |
| β (°) | 90.00 | 90.00 | 90.00 | 109.25 | 90.00 | 90.00 |
| γ (°) | 90.00 | 120.00 | 90.00 | 90.00 | 90.00 | 90.00 |
| Wilson B factor (Å2) | 12.2 | 20.3 | 24.2 | 15.5 | 64.5 | 44.5 |
| No. reflections | 166742 (30516) [16791] | 3714005 (341691) [510558] | 522379 (33610) [60331] | 371954 (29343) [42646] | 393534 (23854) [49772] | 399548 (27236) 〈27420〉† |
| No. unique reflections | 28932 (4336) [5345] | 50760 (4391) [8252] | 33898 (1938) [5862] | 97408 (7460) [10944] | 30377 (1928) [4021] | 48468 (4177) 〈5353〉† |
| No. additional unique reflections‡ | 16029 {1.72–1.30} | 20518 {1.80–1.50} | 25117 {2.00–1.50} | 40250 {1.44–1.20} | 10202 {2.30–2.00} | 0 |
| Multiplicity | 5.8 (7.0) [3.1] | 73.2 (77.8) [61.9] | 15.4 (17.3) [10.3] | 3.8 (3.9) [3.9] | 13.0 (12.4) [12.4] | 8.2 (6.5) 〈5.1〉† |
| Completeness (%) | 98.6 (99.9) [93.4] | 97.6 (98.3) [91.8] | 100.0 (100.0) [100.0] | 96.8 (96.3) [94.6] | 99.7 (100.0) [98.5] | 100.0 (100.0) 〈99.8〉† |
| Mean I/σ(I) | 5.9 (4.0) [0.3] | 13.3 (4.4) [0.8] | 22.7 (18.1) [0.9] | 6.6 (1.7) [0.5] | 9.0 (0.9) [0.1] | 13.8 (1.7) 〈1.2〉† |
| R meas | 0.131 (0.254) [2.233] | 0.223 (1.143) [4.828] | 0.150 (0.334) [2.133] | 0.117 (0.777) [2.500] | 0.154 (2.907) [17.721] | 0.150 (1.143) 〈1.338〉† |
| R pim | 0.052 (0.094) [1.153] | 0.025 (0.127) [0.598] | 0.037 (0.079) [0.654] | 0.059 (0.385) [1.247] | 0.043 (0.816) [4.963] | 0.052 (0.445) 〈0.584〉† |
| CC1/2 | 0.992 (0.971) [0.179] | 1.000 (0.961) [0.445] | 0.999 (0.996) [0.437] | 0.998 (0.694) [0.225] | 0.999 (0.578) [0.027] | 0.997 (0.652) 〈0.524〉† |
| Resolution range (Å)§ | 38.64–1.35 | 79.98–1.43 | 41.96–1.42 | 49.64–1.11 | 47.32–1.90 | 47.35–2.30 |
| CC* | 0.998 (0.993) [0.551] | 1.000 (0.990) [0.785] | 1.000 (0.999) [0.780] | 0.999 (0.905) [0.606] | 1.000 (0.856) [0.229] | 0.999 (0.888) 〈0.829〉† |
†
For the BO data set, values for a resolution shell beyond the optimal cutoff are listed in angled brackets 〈〉.
‡
Number of additional reflections suggested by paired refinement results to be involved in the refinement in contrast to the starting resolution. Added resolution range, in Å, is given in {} brackets.
§
Range where CC1/2 is significantly different from 0 at the 1:1000 level.