Table 1. X-ray experimental statistics and PK structure determinations.
Values in parentheses are for the outermost shell.
| Name | PK000 | PK025 | PK050 | PK100 |
|---|---|---|---|---|
| Crystallization | ||||
| D2O (%) | 0 | 25 | 50 | 100 |
| H2O (%) | 100 | 75 | 50 | 0 |
| X-ray experiment | ||||
| Source | PF 5A | SP8 38B1 | SP8 38B1 | PF 5A |
| Wavelength () | 1.0† | 0.7† | 0.7† | 1.0† |
| Oscillation method | ||||
| Step () | 1.0 | 1.0 | 1.0 | 1.0 |
| Range () | 210.0 | 210.0 | 210.0 | 210.0 |
| Space group | P43212 | P43212 | P43212 | P43212 |
| Unit-cell parameters () | ||||
| a = b | 67.9 | 67.8 | 67.7 | 68.1 |
| c | 102.0 | 101.7 | 101.9 | 102.5 |
| d min () | 1.05 | 1.05 | 1.05 | 1.05 |
| R merge (%) | 4.3 (16.2) | 6.3 (20.7) | 7.0 (23.6) | 8.7 (31.2) |
| Completeness (%) | 99.7 | 99.9 | 100.0 | 99.7 |
| Multiplicity | 12.7 | 14.3 | 14.8 | 14.0 |
| I/(I) | 34.9 | 32.4 | 30.0 | 23.6 |
| B factor‡ (2) | 3.69 | 3.99 | 4.04 | 4.86 |
| Structure determination | ||||
| Resolution () | 501.1 | 251.1 | ||
| R factor (%) | 11.8 (9.1) | 14.7 (14.1) | ||
| R free (%) | 13.2 (10.6) | 16.2 (17.6) | ||
| R.m.s.d. bonds () | 0.009 | 0.008 | ||
| R.m.s.d. angles () | 1.425 | 1.301 | ||
| Solvent molecules | ||||
| H2O | 380 | 376 | ||
| Ca2+ | 2 | 2 | ||
| Glycerol | 1 | 1 | ||
| PDB code | 3aj8 | 3aj9 | ||
†
Using an aluminium attenuator.
‡
These values were estimated from the Wilson plot.