Table 1. X-ray data-collection and refinement statistics.
Values in parentheses are for the highest resolution bin.
| Native | Iodine derivative | |
|---|---|---|
| Data collection | ||
| Space group | P212121 | P212121 |
| Unit-cell parameters (, ) | a = 35.43, b = 45.73, c = 107.72, = = = 90.0 | a = 35.69, b = 46.64, c = 107.35, = = = 90.0 |
| Wavelength () | 1.54178 | 1.54178 |
| Temperature (K) | 100 | 100 |
| Resolution () | 251.6 (1.651.6) | 352.0 (2.12.0) |
| Unique reflections | 23168 | 23146 |
| Observed reflections | 118620 | 169892 |
| R merge † | 0.043 (0.141) | 0.052 (0.199) |
| Redundancy | 5.12 (2.36) | 7.34 (3.75) |
| I/(I) | 24.87 (6.26) | 27.6 (5.64) |
| Completeness (%) | 96.8 (94.8) | 99.3 (99.0) |
| Refinement | ||
| R/R free | 0.166 (0.224)/0.196 (0.298) | |
| Protein atoms | 1479 | |
| Water molecules | 223 | |
| Other atoms | 5 | |
| R.m.s.d. bond lengths () | 0.023 | |
| R.m.s.d. bond angles () | 1.980 | |
| Average B factors (2) | ||
| Protein atoms | 11.844 | |
| Water molecules | 23.468 | |
| Ramachandran plot statistics (%) | ||
| Allowed | 100 | |
| Favored | 97.87 | |
| Outliers | 0 | |
†
R
merge = 
, where Ii(hkl) is the intensity of an individual reflection and I(hkl) is the mean intensity of a group of equivalent reflections.