Table 1.
Crystallographic data reduction and refinement statistics [33]
| Space group |
P4212 |
C2221 |
|
|---|---|---|---|
| Data set | P1A | P1B | P2C |
| Cell dimensions (Å) | |||
| a | 36.65 | 36.62 | 37.66 |
| b | — | — | 54.20 |
| c | 37.08 | 37.38 | 95.68 |
| Resolution range (Å) | 36.68–0.88 (0.93–0.88) | 18.31–0.92 (0.97–0.92) | 95.68–1.01 (1.06–1.01) |
| R meas | 0.082 (0.249) | 0.153 (0.631) | 0.103 (0.946) |
| R pim | 0.024 (0.157) | 0.033 (0.205) | 0.030 (0.364) |
| Number of observations | 139,429 (2889) | 391,879 (15,631) | 624,238 (46,394) |
| Number of unique observations | 19,031 (1684) | 17,321 (1759) | 51,294 (7088) |
| Mean [(I)/σ(I)] | 18.500 (2.400) | 21.900 (5.300) | 18.000 (2.600) |
| CC(1/2) | 0.998 (0.945) | 0.989 (0.824) | 0.997 (0.748) |
| Completeness (%) | 93.50 (58.80) | 95.00 (69.30) | 99.20 (94.90) |
| Multiplicity | 7.30 (1.70) | 22.60 (8.90) | 12.20 (6.50) |
| Refinement | |||
| R work | 0.093 | 0.091 | 0.102 |
| R free | 0.098 | 0.109 | 0.119 |
| Bond length RMSD (Å) | 0.013 | 0.011 | 0.012 |
| Bond angle RMSD (°) | 1.744 | 1.568 | 1.670 |
| Chiral volume RMSD (Å3) | 0.106 | 0.096 | 0.100 |
Entries in parentheses apply to the outermost shell.