Table 1.
Data collection and refinement statistics.
| At IGPD2 + racemate C348 PDB: 5EKW | At IGPD2 + (R)‐C348 PDB: 5ELW | At IGPD2 + (S)‐C348 PDB: 5EL9 | Pf IGPD + (R)‐C348 PDB: 5DNX | Pf IGPD + (S)‐C348 PDB: 5DNL | |
|---|---|---|---|---|---|
| Data collection: | |||||
| Wavelength [Å] | 0.95070 | 0.98020 | 0.97960 | 0.9794 | 0.9794 |
| Space group | P432 | P432 | P432 | I422 | I422 |
| Cell dimensions; a, b, c [Å] | 112.9, 112.9, 112.9 | 112.6, 112.6, 112.6 | 112.6, 112.6, 112.6 | 140.4, 140.4, 136.7 | 141.3, 141.3, 137.4 |
| Resolution [Å] | 35.7–1.1 (1.12–1.1) | 45.96–1.36 (1.4–1.36) | 45.98–1.1 (1.13–1.1) | 48.98–1.8 (1.85–1.8) | 49.25–1.53 (1.57–1.53) |
| Total observations[c] | 1 221 822 (144 649) | 474 417 (25 277) | 1 625 442 (48 528) | 1 030 031 (74 677) | 284 672 (34 864) |
| Unique observations[c] | 99 289 (14 237) | 52 156 (3369) | 98 751 (6973) | 63 077 (4586) | 54 525 (7257) |
| R merge [a,c] | 0.082 (0.676) | 0.068 (0.66) | 0.063 (0.650) | 0.118 (1.006) | 0.080 (0.688) |
| Rpim [b,c] | 0.025 (0.175) | 0.026 (0.271) | 0.017 (0.275) | 0.030 (0.257) | 0.039 (0.141) |
| I/σI [c] | 15.1 (2.2) | 23.8 (2.8) | 28.0 (2.9) | 22.1 (4.6) | 18.1 (4.1) |
| Completeness (%)[c] | 99.5 (98.3) | 99 (89.1) | 99.6 (96.8) | 100 (100) | 100 (100) |
| Redundancy[c] | 10.6 (5.1) | 9.1 (7.5) | 16.5 (7.0) | 16.3 (16.3) | 13.1 (13.2) |
| Refinement: | |||||
| R work/R free | 12.3/13.7 | 11.7/13.1 | 11.4/12.9 | 13.1/15.8 | 13.5/14.9 |
| No. Atoms: | |||||
| Protein | 1569 | 1554 | 1607 | 4195 | 4196 |
| Ligand/ions | 78 | 32 | 52 | 45 | 45 |
| Water | 235 | 204 | 207 | 322 | 476 |
| B‐factors: | |||||
| Protein | 13.5 | 10.3 | 11.7 | 22.2 | 19.0 |
| Ligand/ions | 13.0 | 17.2 | 12.0 | 15.0 | 12.35 |
| Water | 26.8 | 23.1 | 27.5 | 29.0 | 27.6 |
| RMS deviations: | |||||
| Bond lengths [Å] | 0.01 | 0.01 | 0.01 | 0.01 | 0.09 |
| Bond angles [°] | 1.79 | 1.59 | 1.73 | 1.51 | 1.47 |
[a] R merge=ΣhklΣi|Ii−Im|/ΣhklΣi Ii. [b] R pim=Σhkl/n−1Σi=1|Ii−Im|/ΣhklΣi Ii, where Ii and Im are the observed intensity and mean intensity of related reflections, respectively. [c] Values within parentheses are for data in the high‐resolution shell.