Table 1.
Crystallographic Data and Refinement Statistics
| native | Se, peak | Se, inflection | Se, remote | |
|---|---|---|---|---|
| space group | P41212 | P41212 | P41212 | P41212 |
| wavelength (Å) | 0.9 | 0.97939 | 0.97962 | 0.96113 |
| resolution (Å) | 2.30 | 2.70 | 2.70 | 2.70 |
| a = b, c (Å) | 98.7, 127.8 | 98.7, 127.8 | 98.7, 127.8 | 98.7, 127.8 |
| total observations | 377634 | 306126 | 301893 | 445995 |
| unique reflections | 27558 | 31708 | 31649 | 31678 |
| redundancy | 13.7 | 9.7 | 9.5 | 14.1 |
| resolution (Å) (last shell) | 50–2.30 (2.38–2.30) | 50–2.70 (2.80–2.70) | 50–2.70 (2.38–2.70) | 50–2.70 (2.38–2.70) |
| completeness %a | 95.5 (98.4) | 95.5 (97.4) | 95.3 (97.2) | 95.5 (97.6) |
| I/σ(I)a | 24.0 (3.6) | 32.6 (3.5) | 41.3 (4.8) | 41.2 (4.9) |
| Rmergea,b | 6.0 (43.1) | 4.7 (49.3) | 3.9 (35.4) | 3.5 (32.5) |
| Rcrystc | 24.1 | |||
| Rfreed | 27.3 | |||
| no. of ordered waters | 97 | |||
| no. of atoms | 2965 | |||
| RMSD bond lengths (Å) | 0.014 | |||
| RMSD bond angles (deg) | 1.4 | |||
| Ramachandran distribution | ||||
| most favored (%) | 96.8 | |||
| allowed (%) | 99.4 | |||
| PDB accession code | 1YRX | |||
a
Values in parentheses refer to the last shell.
b
Rmerge = ΣhklΣi|Ii − 〈I〉|/ΣhklΣiIi for all data.
c
Rcryst = Σhkl||Fo − Fc||/Σhkl|Fo| includes all data.
d
Rfree uses 5% of data for the test set.