Table 1. Data-collection and structure refinement statistics.
| PDB entry | 5KO3 (MERS PLpro-ΔUbl2) |
|---|---|
| Data-collection parameters | |
| Beamline | 21-ID-F |
| Wavelength (Å) | 0.98 |
| Space group | P121 |
| Unit cell dimensions: | |
| a, b, c (Å) | 83.7, 30.5, 86.7 |
| α, β, γ (°) | 90, 116, 90 |
| Resolution (Å) | 100–1.95 (1.98–1.95)a |
| Number of reflections observed | 351471 |
| Number of unique reflections | 29405 |
| Rmerge (%)b | 7.1 (64.6) |
| Rpim (%)c | 4.0 (35.8) |
| CC1/2 (%) in highest shell | 77.3 |
| CC* (%) in highest shell | 93.4 |
| I/σI | 26.0 (2.4) |
| % Completeness | 98.8 (98.3) |
| Redundancy | 4.1 (4.2) |
| Refinement | |
| Resolution range (Å) | 43.2–1.95 (2.02–1.95) |
| No. of reflections in working set | 29042 |
| No. of reflections in test set | 1470 |
| Rwork (%)d | 16.6 (20.5) |
| Rfree (%)e | 18.8 (23.3) |
| Wilson B factor (Å2) | 29.5 |
| Average B factor (Å2) | 39.6 |
| RMSD from ideal geometry | |
| Bond length (Å) | 0.015 |
| Bond angle (deg) | 1.36 |
| Ramachandran plot | |
| Most favored (%) | 95.8 |
| Allowed (%) | 3.8 |
| Disallowed (%) | 0.4 |
aValues in parentheses are for the last (highest resolution) shell.
b
, where Ii(hkl) is the intensity of a given reflection, and Ii(hkl) is the mean intensity of symmetry-related reflections.
c
, where n is the multiplicity for multiplicity-weighted Rmerge.
d
, where Fobs and Fcalc are the observed and calculated structure factors, respectively.
eRfree was calculated using 5% of the data set chosen at random that were excluded from the refinement.