TABLE 1.
PexRD54/ATG8CL x-ray data collection and refinement statistics
| PexRD54 |
ATG8CL native | ||
|---|---|---|---|
| Native | Iodide | ||
| Data collection statistics | |||
| Wavelength (Å) | 0.9795 | 2.0 | 0.9795 |
| Space group | P3121 | P3121 | I4132 |
| Cell dimensions | |||
| a, b, c (Å) | 89.16, 89.16, 144.32 | 91.67, 91.67, 144.66 | 172.80, 172.80, 172.80 |
| Resolution (Å)a | 77.21–2.90 (2.90–2.98) | 79.39–3.50 (3.50–3.59) | 86.09–1.90 (1.90–1.95) |
| Rmerge (%) | 7.0 (134.9) | 13.9 (116.8) | 13.0 (132.5) |
| I/σI | 24.9 (2.9) | 22.5 (3.9) | 27.4 (3.4) |
| Completeness (%) | |||
| Overall | 99.8 (99.7) | 99.9 (100) | 100 (100) |
| Anomalous | 99.9 (99.8) | ||
| Unique reflections | 15,256 (1132) | 9319 (676) | 34,386 (2623) |
| Redundancy | |||
| Overall | 12.1 (12.3) | 31.6 (29.2) | 32.8 (31.9) |
| Anomalous | 16.8 (15.1) | ||
| CC(1/2) (%)a | 99.9 (79.6) | 99.9 (91.3) | 100 (86.4) |
| Refinement and model statistics | |||
| Resolution (Å) | 77.21–2.90 (2.98–2.90) | 86.09–1.90 (1.95–1.90) | |
| Rwork/Rfree (%) | 23.1/25.6 (40.5/32.5) | 17.6/19.9 (24.2/25.3) | |
| No. of atoms | |||
| Protein | 2224 | 235 | |
| B-Factors | |||
| Protein | 98.9 | 24.00 | |
| Root mean square deviations | |||
| Bond lengths (Å) | 0.007 | 0.011 | |
| Bond angles (°) | 1.047 | 1.50 | |
| Ramachandran plot (%)b | |||
| Favored | 94.25 | 98.71 | |
| Allowed | 5.75 | 1.29 | |
| Outliers | 0 | 0 | |
| MolProbity Score | 1.45 (100th percentile) | 1.14 (100th percentile) | |
a The highest resolution shell is shown in parentheses.
b Data are as calculated by MolProbity.