Table 1. Data collection and structure refinement.
Values in parentheses are for the outer resolution shell.
| APRc105231-His | |||||
|---|---|---|---|---|---|
| SeMet, peak | SeMet, edge | SeMet, low energy | Wild type | APRc110231-His | |
| Data collection | |||||
| Wavelength | 0.97923 | 0.97942 | 0.98254 | 1.0000 | 1.0000 |
| Space group | P3221 | P3221 | P3221 | P212121 | I4122 |
| Molecules in asymmetric unit | 4 | 4 | 4 | 4 | 2 |
| Unit-cell parameters | |||||
| a () | 101.99 | 102.03 | 101.99 | 50.10 | 105.29 |
| b () | 101.99 | 102.03 | 101.99 | 94.15 | 105.29 |
| c () | 127.10 | 127.14 | 127.06 | 118.64 | 91.00 |
| = () | 90 | 90 | 90 | 90 | 90 |
| () | 120 | 120 | 120 | 90 | 90 |
| Resolution () | 50.02.50 | 50.02.50 | 50.02.40 | 50.02.00 | 50.02.59 |
| R merge (%) | 6.8 (31.3) | 6.7 (56.8) | 5.4 (41.9) | 5.8 (51.0) | 6.5 (45.7) |
| No. of reflections (measured/unique) | 139753/25568 | 150123/25984 | 150258/26600 | 271435/36737 | 34463/7659 |
| I/(I) | 22.42 (3.16) | 19.92 (1.5) | 31.27 (2.67) | 30.56 (1.74) | 21.14 (3.16) |
| Completeness (%) | 94.7 (58.7) | 95.9 (60.3) | 87.6 (33.6) | 94.9 (64.0) | 92.5 (73.1) |
| Multiplicity | 5.5 (3.3) | 5.8 (3.4) | 5.6 (3.4) | 7.4 (3.5) | 4.5 (3.8) |
| Refinement | |||||
| Resolution () | 47.372.45 | 40.002.00 | 41.852.59 | ||
| No. of reflections (refinement/R free) | 26039/1386 | 35542/1140 | 7304/354 | ||
| R/R free (%) | 19.89/26.22 | 19.86/25.45 | 22.74/29.77 | ||
| No. of atoms | |||||
| Protein | 3892 | 4080 | 1832 | ||
| Ligand/ion | 15 | 1 | |||
| Water | 128 | 287 | 5 | ||
| R.m.s. deviations from ideal | |||||
| Bond lengths () | 0.016 | 0.015 | 0.011 | ||
| Bond angles () | 1.819 | 1.725 | 1.707 | ||
| Ramachandran plot (%) | |||||
| Favored | 88.9 | 91 | 77.7 | ||
| Allowed | 10.4 | 8.6 | 21.9 | ||
| Outliers | 0.7 | 0.4 | 0.5 | ||
| PDB code | 5c9b | 5c9b | 5c9d | ||