Table 5.
Diffraction data collection and refinement statistics. Statistics for the highest-resolution shell are shown in parentheses.
| D02 | X02A | X02B | X04 | |
|---|---|---|---|---|
| PDB code | 8BLZ | 8BLX | 8BJY | 8BMU |
| Wavelength (Å) | 0.918 | 1.000 | 0.9537 | 1.000 |
| Space group | C 2 2 21 | C 2 2 21 | P 21 21 21 | P 42 21 2 |
| Unit cell (Å) | a = 91.10, b = 129.49, c = 86.78 | a = 90.52, b = 130.26, c = 87.62 | a = 63.11, b = 88.49, c = 90.94 | a = 90.24, b = 90.24, c = 131.44 |
| Resolution range (Å) | 64.75–1.70 (1.73–1.70) | 56.68–1.71 (1.74–1.71) | 63.42–1.48 (1.50–1.48) | 74.39–1.645 (1.673–1.645) |
| Total reflections | 707,191 (38,534) | 641,243 (29,830) | 1,053,583 (48,251) | 1,012,704 (25,719) |
| Unique reflections | 55,830 (2946) | 55,592 (2685) | 82,805 (4255) | 62,950 (2416) |
| Multiplicity | 12.70 (13.10) | 11.5 (11.10) | 12.7 (11.3) | 16.1 (10.6) |
| Completeness (%) | 98.70 (99.30) | 98.9 (96.5) | 96.0 (100.0) | 94.7 (74.1) |
| mean(I)/sig(I) | 12.60 (2.20) | 12.7 (1.0) | 16.7 (0.4) | 20.5 (1.1) |
| Wilson B-factor | 12.08 | 21.4 | 27.04 | 11.12 |
| Rmerge | 0.17 (1.40) | 0.152 (2.416) | 0.067 (4.526) | 0.106 (2.013) |
| Rmeas | 0.17 (1.45) | 0.159 (2.532) | 0.070 (4.743) | 0.110 (2.104) |
| Rpim | 0.05 (0.39) | 0.046 (0.743) | 0.020 (1.406) | 0.026 (0.589) |
| CC1/2 (%) | 1.00 (0.75) | 0.998 (0.461) | 1.000 (0.419) | 0.999 (0.458) |
| Reflections in refinement | 55,772 (3879) | 55,537 (5360) | 80,561 (7099) | 60,833 (939) |
| Reflections in free set | 2729 (209) | 2755 (264) | 3995 (332) | 3043 (44) |
| Rwork | 0.177 | 0.1812 | 0.19 | 0.1766 |
| Rfree | 0.199 | 0.2103 | 0.215 | 0.2009 |
| RMSD bonds (Å) | 0.0144 | 0.011 | 0.012 | 0.012 |
| RMSD angles (Å) | 2.214 | 1.74 | 1.75 | 1.84 |
| Ramachandran favoured (%) | 97.2 | 95.74 | 96.71 | 95.52 |
| Ramachandran allowed (%) | 2.8 | 3.78 | 3.06 | 4.01 |
| Ramachandran outliers (%) | 0 | 0.47 | 0.24 | 0.47 |
| Rotamer outliers (%) | 1.1 | 3.68 | 0.85 | 2.53 |
| Clash score | 1.2 | 5.38 | 4.28 | 6.23 |
| Overall number of atoms (non-H) | 3745 | 3788 | 3758 | 3917 |
| In macromolecules | 3350 | 3354 | 3364 | 3376 |
| In ligands | 99 | 119 | 65 | 113 |
| In solvent | 296 | 315 | 329 | 428 |
| Average B-factor (Å2) | 21.7 | 30.07 | 30.39 | 22.03 |
| For macromolecules | 21 | 29.46 | 29.53 | 20.32 |
| For ligands | 23.9 | 37.65 | 32.17 | 34.43 |
| For solvent | 28.3 | 33.68 | 38.91 | 32.23 |