Table S2.
Data processing statistics for RT XFEL datasets
| Data processing | Low pH (5.5) | Intermediate pH (6.5) | High pH (8.0) |
| PDB ID code | 5JOO | 5UM1 | 5TTC |
| Space group | I4 | I4 | I4 |
| Unit cell, Å | 30.1, 30.1, 67.4 | 29.9, 29.9, 67.8 | 29.8, 29.8, 68.0 |
| Resolution range, Å | 1.4–27.45 (1.40–1.42) | 1.45–27.35 (1.45–1.48) | 1.4–27.32 (1.40–1.42) |
| No. of frames | 34,113 | 29,173 | 64,249 |
| Unique reflections | 5,922 | 5,297 | 5,886 |
| Completeness, % | 100 | 100 | 100 |
| Redundancy | 622.87 (177.22) | 624.00 (92.86) | 1,356.36 (73.57) |
| CC1/2 | 0.9540 (0.5266) | 0.9228 (0.5020) | 0.9996 (0.3075) |
| Rsplit | 0.1172 (0.6464) | 0.1016 (0.7420) | 0.0235 (0.1724) |
Postrefinement with Prime calculates I/σ(I) after the integrated intensities are postrefined and merged; scale/partiality factors are applied the SDs of individual partial observations (sigI) including inflation factors (Uervirojnangkoorn et al., 2015, their equation 21) (69). This is different from sigma values from CrystFEL, which are calculated as population sigma, not by error propagation from sigmas of individual partial observations. This results in results in lower I/σ(I) in the highest-resolution shell compared with traditional methods of refinement. As a result, I/σ(I) is not an appropriate statistic in this shell. Data in successively higher-resolution shells were included in a series of refinements as long as CC1/2 was greater than 0.50, and an improvement in Rfree was observed following the procedure of Karplus and Diederichs (72).