Table 1.
Diffraction data collection and model statistics
| WT CmlA chemically reduced | CmlA E377D variant | |
|---|---|---|
| PDB ID | 5KIK | 5KIL |
| Data collection | ||
| Space group | P43 21 2 | P43 21 2 |
| Cell dimensions | ||
| a, b, c (Å) | 153.53, 153.53, 93.04 | 153.95, 153.95, 92.55 |
| α, β, γ (°) | 90, 90, 90 | 90, 90, 90 |
| Wavelength (Å) | 0.97918 | 0.97933 |
| Resolution (Å) | 50–2.20 | 50–2.72 |
| Total/Unique reflections | 488258/58432 | 217968/30307 |
| Rmerge (%)a,b | 13.2 (56.0) | 10.2 (47.1) |
| I/σIa | 27 (5.4) | 29 (4.8) |
| Completeness (%)a | 98.9 (98.6) | 99.7 (99.9) |
| Redundancya | 8.4 (6.8) | 7.2 (7.5) |
| Model Refinement | ||
| Resolution (Å) | 44.8–2.20 | 38.5–2.72 |
| Rwork, Rfree, test set (%) | 0.180, 0.213, 5.3 | 0.202, 0.262, 5.1 |
| Average B, all atoms (Å2) | 57 | 63 |
| ESU (Å)c | 0.098 | 0.229 |
| Protein atoms in model | 4209 | 4110 |
| RMSDs | ||
| Bond lengths (Å) | 0.013 | 0.019 |
| Bond angles (°) | 1.71 | 1.97 |
| Ramachandran analysis | ||
| Favored (%) | 97 | 91 |
| Allowed (%) | 3 | 8 |
| Outlier (%) | 0 | 1 |
All data collected on synchrotron beamline APS SBC-CAT 19ID-D
a
Highest resolution shell is shown in parentheses
b
Rsym = ΣhklΣi |Ihkl,i − <I>hkl|/ΣhklΣi|Ihkl,i|, where Ihkl is the intensity of a reflection and <I>hkl is the average of all observations of the reflections in the dataset
c
Estimated overall coordinate error (ESU) based on maximum likelihood RMSD, root mean square deviation from ideal geometry