Table 1. Data-collection and refinement statistics (PDB entry 3sto).
Values in parentheses are for the highest resolution shell.
| Data set | Inflection point | Peak | Remote |
|---|---|---|---|
| Data collection | |||
| Wavelength () | 0.9793 | 0.9788 | 0.9667 |
| Space group | P3221 | ||
| Unit-cell parameters () | a = b = 64.9, c = 187.0 | ||
| Resolution range () | 21.582.40 (2.442.40) | ||
| No. of reflections | |||
| Measured | 588775 | 542897 | 605659 |
| Unique | 18443 | 18641 | 18636 |
| Completeness (%) | 99.9 (100.0) | 99.9 (100.0) | 99.9 (100.0) |
| Multiplicity | 13.5 (14.0) | 12.6 (13.0) | 13.8 (14.2) |
| R merge (%) | 10.8 (41.8) | 13.0 (66.5) | 13.5 (90.9) |
| I/(I) | 36.6 (9.0) | 29.2 (5.3) | 25.8 (3.3) |
| Wilson B factor (2) | 28.7 | 36.9 | 41.5 |
| Phasing statistics | |||
| Mean figure of merit | |||
| After SHELXE | 0.573 | ||
| After Parrot | 0.653 | ||
| Refinement statistics | |||
| Resolution range () | 21.582.41 | ||
| R work (%) | 16.2 | ||
| R free (%) | 21.3 | ||
| No. of atoms | 2948 | ||
| Protein residues | 370 | ||
| Water molecules | 79 | ||
| Average B factor (2) | |||
| Protein | 33.3 | ||
| Solvent | 33.0 | ||
| R.m.s. deviations | |||
| Bond lengths () | 0.013 | ||
| Bond angles () | 1.417 | ||
| Ramachandran plot (%) | |||
| Favoured | 98.6 | ||
| Additionally allowed | 1.4 | ||
| Outliers | 0 | ||
| ML coordinate error () | 0.26 | ||