Table 2.
Crystallographic Data and Refinement Statistics
| CDL2.2 | CDL2.3a | CDL2.3b | |
|---|---|---|---|
| PDB ID | 5IEN | 5IEO | 5IEP |
| Data collection | |||
| Space group | P 21 21 21 | P 41 21 2 | P 41 21 2 |
| Unit cell | |||
| a, b, c | 48.8 60.4 93.9 | 71.1 71.1 62.1 | 71.8 71.8 60.8 |
| alpha, beta, gamma | 90.0 90.0 90.0 | 90.0 90.0 90.0 | 90.0 90.0 90.0 |
| Wavelength (Å) | 1.54 | 1.54 | 1.54 |
| Resolution range (Å) | 37.1–2.09 (2.16–2.09) | 31.8–1.85 (1.92–1.85) | 32.1–1.9 (2.0–1.9) |
| R-merge | 0.078 (0.532) | 0.059 (0.236) | 0.053 (0.242) |
| R-meas | 0.082 (0.566) | 0.063 (0.249) | 0.056 (0.261) |
| CC1/2 | (0.941) | (0.984) | (0.979) |
| I/sigma(I) | 32.0 (3.78) | 37.9 (12.0) | 49.2 (7.1) |
| Chi square | 1.216 | 1.211 | 1.14 |
| Multiplicity | 10.8 (7.8) | 10.3 (10.4) | 12.9 (6.9) |
| Completeness (%) | 99.7 (97.5) | 99.9 (100.0) | 99.6 (97.2) |
| Refinement | |||
| R-work | 0.2058 | 0.1606 | 0.2277 |
| R-free | 0.2408 | 0.1913 | 0.2445 |
| Number of non-hydrogen atoms | 1991 | 1019 | 978 |
| Macromolecules | 1844 | 898 | 889 |
| Ligands | 64 | 45 | 29 |
| Water | 83 | 76 | 60 |
| Protein residues | 253 | 118 | 121 |
| RMS (bonds) | 0.005 | 0.012 | 0.009 |
| RMS (angles) | 0.81 | 1.26 | 0.88 |
| Ramachandran favored (%) | 97 | 99 | 99 |
| Ramachandran allowed (%) | 2.59 | 1 | 1 |
| Ramachandran outliers (%) | 0.41 | 0 | 0 |
| Clashscore | 1.61 | 1.63 | 2.25 |
| Average B-factor | 42.9 | 23.5 | 40.5 |
| Macromolecules | 42.8 | 22 | 40.2 |
| Ligands | 42.9 | 36.9 | 41.1 |
| Solvent | 44.4 | 33.7 | 44.7 |