Table 1.
Crystallographic data and refinement statistics
| Structure | hC2-TOG2 | mC2-TOG3 | |||||
|---|---|---|---|---|---|---|---|
| Data collection | |||||||
| Beamline | PF BL-5A | PF BL-6A | PF BL-5A | ||||
| Space group | P3221 | P21 | |||||
| Unit cell dimensions | |||||||
| a (Å) | 58.8 | 58.8 | 50.9 | ||||
| b (Å) | 58.8 | 58.8 | 122.3 | ||||
| c (Å) | 157.1 | 158.0 | 86.5 | ||||
| β (°) | 94.7 | ||||||
| Data range (Å) | 50–2.0 | 50–2.6 | 50–2.1 | ||||
| Data set | Native | Se Peak | Se Edge | Se Remote | Se Peak | Se Edge | Se Remote |
| Wavelength (Å) | 1 | 0.97901 | 0.97931 | 0.96408 | 0.97803 | 0.97921 | 0.96399 |
| No. of unique reflections | 24,043 | 10,685 | 10,924 | 10,905 | 56,897 | 56,946 | 57,102 |
| Completeness (%) | 99.9 (99.6) | 97.7 (78.2) | 99.8 (96.3) | 99.7 (96.8) | 92.9 (67.7) | 92.8 (67.7) | 92.7 (63.5) |
| I/σ(I) | 62.0 (2.9) | 22.5 (0.9) | 30.2 (1.3) | 26.7 (1.3) | 20.3 (2.0) | 20.2 (2.0) | 18.1 (1.1) |
| Rmergea | 0.04 (0.65) | 0.10 (0.92) | 0.10 (0.86) | 0.10 (0.85) | 0.06 (0.47) | 0.05 (0.45) | 0.08 (0.90) |
| Overall figure of merit | 0.37 (SOLVE), 0.60 (RESOLVE) | 0.36 (SOLVE), 0.66 (RESOLVE) | |||||
| Refinement | |||||||
| Resolution range (Å) | 42.7–2.1 | 50–2.2 | |||||
| No. of reflections in working set | 18,642 | 50,760 | |||||
| Rcryst (Rfree)b | 0.18 (0.24) | 0.24 (0.28) | |||||
| Bond length RMS deviation (Å) | 0.005 | 0.006 | |||||
| Bond angles RMS deviation (°) | 1.1 | 0.9 | |||||
| Ramachandran analysis, favored/allowed area (%) | 99.2/0.8 | 98.9/1.1 | |||||
Numbers in parentheses refer to statistics for the highest shell of data.
a
Rmerge = ∑|Iobs –⟨l⟩|/∑Iobs, where Iobs is the intensity measurement and ⟨I⟩ is the mean intensity for multiply recorded reflections.
b
Rcryst and Rfree = ∑|Fobs| – |Fcalc||/Fobs| for reflections in the working and test sets, respectively. The Rfree value was calculated using a randomly selected 10% of the data set that was omitted throughout all stages of refinement.