Table 1.
Crystallographic data and refinement statistics
| Native | Se-Met (peak) | |
| Protein Data Bank ID | 4J7O | |
| Data collection | ||
| Source | CHESS A1 | CHESS A1 |
| Wavelength (Å) | 0.9769 | 0.9769 |
| Space group | P21212 | P21212 |
| Unit cell | ||
| a, b, c (Å) | 82.02 102.87 55.05 | 82.22 102.93 55.17 |
| α, β, γ (°) | 90.0, 90.0, 90.0 | 90.0, 90.0, 90.0 |
| Resolution (Å) | 2.18–64.0 (2.18–2.25) | 2.5–43.6 (2.5–2.59) |
| Rmerge (%)* | 4.50 (49.0) | 3.1 (32.2) |
| I/σ I | 13.5 (2.5) | 20.50 (3.2) |
| Completeness (%) | 97.4 (74.0) | 99.70 (99.9) |
| Redundancy | 6.83 (6.03) | 27.4 (26.9) |
| Refinement | ||
| Resolution (Å) | 2.18–64.0 (2.18–2.25) | |
| No. reflections | 24,526 (1,836) | |
| Rwork (%)† | 17.9 (28.6) | |
| Rfree (%)‡ | 22.7 (33.1) | |
| No. atoms | 2,832 | |
| Protein | 2,685 | |
| Ligands | 30 | |
| Solvent | 109 | |
| B-factors (Å2) | 64.20 | |
| Protein | 64.0 | |
| Solvent | 62.50 | |
| R.m.s deviations | ||
| Bond lengths (Å) | 0.005 | |
| Bond angles (°) | 0.720 | |
| Ramachandran (%) | ||
| Favored | 99.0 | |
| Outliers | 0.3 |
Numbers in parenthesis correspond to last resolution shell.
*
Rmerge = Σhkl |I − 〈I〉|/Σhkl I, where I and 〈I〉 are the observed and mean intensities of all of the observations of reflection hkl, including its symmetry-related equivalents.
†
Rwork = Σhkl ||Fobs| − |Fcalc||/Σhkl |Fobs|, where Fobs and Fcalc are the observed and calculated structure factors of reflection hkl.
‡
Rfree, same as Rwork, but calculated for a randomly selected subset of reflections (5%) that were not used in refinement.