Table 1. X-ray data-collection and refinement statistics.
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.