Table 1.
Data collectiona and refinement statistics
| Data collection | |||
| Space group | P6122 | P6122 | C2221 |
| Beam line | ID14EH1 | BW7A | X11 |
| Derivative | Native | Se-Met | Se-Met |
| Wavelength (Å) | 0.934 | 0.9758 | 0.811 |
| 0.9762 | |||
| 0.93113 | |||
| Cell dimensions (Å) | |||
| a | 58.0 | 57.9 | 57.4 |
| b | 58.0 | 57.9 | 84.9 |
| c | 346.4 | 345.4 | 123.0 |
| Resolution (Å) | 2.6 | 3.1 | 3.2 |
| Observations | 97 916 | 99 681 | 45 309 |
| 74 903 | |||
| 98 377 | |||
| Unique reflections | 10 715 | 7173 | 5100 |
| 7108 | |||
| 6898 | |||
| Completeness (%) | 98.5 (88.7) | 98.2 (94.7) | 98.6 (94.8) |
| 97.8 (91.1) | |||
| 98.6 (94.0) | |||
| Rsym (%) | 6.4 (19.1) | 12.1 (36.6) | 15.0 (35.9) |
| 10.6 (33.5) | |||
| 9.8 (28.8) | |||
| Mean I/σ(I) | 24.0 (9.2) | 17.3 (4.5) | 9.4 (3.0) |
| 16.3 (4.3) | |||
| 18.8 (5.1) | |||
| Refinement | |||
| Protein atoms | 2060 | 1959 | |
| Detergent atoms | 26 | 10 | |
| Water atoms | 29 | 0 | |
| Resolution range (Å) | 30–2.6 | 30–3.2 | |
| R (%) | 22.8 | 21.5 | |
| Rfree (%) | 28.5 | 29.8 | |
| Mean B-factor (Å2) | 24.2 | 22.7 | |
| r.m.s.d. bonds (Å) | 0.020 | 0.017 | |
| r.m.s.d. angles (deg) | 1.80 | 1.92 | |
| Residues in Ramachandran plot (%) | |||
| Most favoured | 88.1 | 81.5 | |
| Additional allowed | 11.9 | 16.1 | |
| Generously allowed | 0 | 2.4 | |
| Disallowed | 0 | 0 | |
| For the seleno-methionine protein, three data sets were measured at peak (first line), inflection (second line) and remote (third line) wavelengths of the selenium. | |||
| aNumbers in parentheses correspond to values in the highest resolution shell. | |||