Table 4. Crystallographic and refinement statistics.
| Data collection | Apo-mC25A | mC25A-H319–33 |
|---|---|---|
| Wavelength (Å) | 1.0809 | 0.9686 |
| Space group | P3221 | P3221 |
| Unit cell parameters (Å) | a=b=62.0 | a=b=62.7 |
| c=206.3 | c=205.8 | |
| Resolution (Å) | 25.0–2.20 (2.28–2.20)* | 40.0–2.5 (2.59–2.5) |
| Reflections | ||
| Unique | 24149 (2364) | 15954 (983) |
| Completeness (%) | 99.2 (99.4) | 93.5 (59.1) |
| Redundancy | 5.2 (4.9) | 7.2 (6.9) |
| I/σ(I) | 20.9 (2.3) | 31.9 (6.0) |
| Rsym (I)† | 8.2 (55.4) | 7.4 (19.8) |
| Refinement | ||
| Resolution (Å) | 25.0–2.2 | 40.0–2.5 |
| Reflections | ||
| Number | 22916 (1233) | 15283 (823) |
| Completeness (%) | 99.2 | 94.6 (60.8) |
| Test set (%) | 5.1 | 5.1 |
| Rwork | 0.204 | 0.209 |
| Rfree | 0.244 | 0.270 |
| E.S.U. (Å)‡ | 0.148 | 0.232 |
| Contents of A.U.§ | ||
| Protein molecules/atoms | 2/3359 | 2/3393 |
| Ligand molecules/atoms | 0 | 2/44 |
| Sugars/solvent | 1/167 | 2/58 |
| Mean B-factors (Å2) | 23.4 | 34.8 |
| Protein | 20.5 | 31.1 |
| Ligand | 70 | |
| Solvent | 34.6 | |
| Ramachandran plot (%) | ||
| Preferred | 92.07 | 90.4 |
| Allowed | 5.83 | 8 |
| Outlier | 2.1 | 1.6 |
| RMSD∥ from target geometry | ||
| Bond lengths (Å) | 0.005 | 0.003 |
| Bond angles (°) | 0.703 | 0.545 |
| PDB ID |
3IV2 |
3K24 |
*Data for the highest resolution shell in parenthesis.
†Rsym(I)=ΣhklΣi|Ii (hkl)−<I(hkl)>|/ΣhklΣi|Ii (hkl)|; for n independent reflections and I observations of a reflection; I(hkl)>-average intensity of the I observations.
‡E.S.U.—estimated overall coordinate error based on maximum likelihood.
§A.U.—asymmetric unit.
∥RMSD—root mean squared deviation.