Table 2. XFEL data-collection and refinement statistics for PC.
Values in parentheses are for the highest resolution shell.
| PC, macrocrystal (PDB entry 3l0f) | PC, GDVN injector | PC, LCP injector | |
|---|---|---|---|
| Data collection | |||
| Average crystal dimensions (m) | 200 200 300 | 10 10 5 | 10 10 5 |
| Amount of protein used (mg) | N/A | 30 | 0.1 |
| Wavelength () | 1.00 | 1.45 | 1.56 |
| Maximum dose per crystal (MGy) | N/A | N/A | 66 |
| Space group | H32 | H32 | H32 |
| Resolution () | 19.01.35 (1.421.35) | 36.41.95 (2.021.95) | 31.61.75 (1.811.75) |
| Unit-cell parameters () | a = b = 187.1, c = 59.8 | a = b = 186.4, c = 60.3 | a = b = 187.1, c = 60.5 |
| No. of hits/indexed images | N/A | 36118/16689 | 18794/6629 |
| Total/unique reflections | 600252/86960 | 7520260/32291 | 6171418/44284 |
| I/(I) | 19.15 (2.35) | 2.92 (1.44) | 2.94 (1.33) |
| Multiplicity | 7.0 (5.9) | 358.6 (47.9) | 139.4 (36.8) |
| Completeness (%) | 99.9 (99.7) | 99.98 (99.8) | 99.97 (100) |
| CC1/2 | 0.999 (0.799) | 0.975 (0.34) | 0.951 (0.32) |
| R split (%) | NA | 31.5 (97.3) | 39.1 (94.2) |
| R merge (%) | 7.7 (84.9) | N/A | N/A |
| Refinement | |||
| No. of reflections | 82594 (6097) | 32286 (3188) | 40257 (4000) |
| No. in test set | 4367 (296) | 1660 (176) | 1838 (183) |
| R work/R free (%) | 13.6 (27.1)/17.5 (33.1) | 24.0 (37.5)/28.7 (41.9) | 20.4 (46.9)/25.2 (50.2) |
| No. of atoms | |||
| Protein | 2497 | 2497 | 2497 |
| Water and others | 573 | 258 | 300 |
| B factors (2) | |||
| Wilson/overall | 16.3/16.5 | 15.3/24.1 | 33.8/37.5 |
| Protein | 20.7 | 23.9 | 37.0 |
| Water and others | 41.5 | 27.8 | 45.6 |
| R.m.s.d., bonds () | 0.007 | 0.024 | 0.012 |
| R.m.s.d., angles () | 1.58 | 1.29 | 1.24 |
| Ramachandran plot statistics (%) | |||
| Favored | 98.2 | 98.2 | 98.5 |
| Allowed | 1.8 | 1.8 | 1.5 |
| Disallowed | 0 | 0 | 0 |