Table 3.
X-ray crystallographic data-collection and refinement statistics for MZ0003.
| Heavy atom derivative | Native | |
|---|---|---|
| PDB code 6ehn | ||
| Data collection | ||
| Beam line | ESRF, ID 23-1 | Bessy, BM 14.1 |
| Data collection wavelength (Å) | 1.28202 | 0.91840 |
| Diffraction limit (Å) | 2.1 | 1.90 |
| Space group | P3121 | P3221 |
| Outer shell values (Å) | 2.16–2.1 | 1.94–1.9 |
| Unit cell parameters | ||
| a-axis (Å) | 107.71 | 110.21 |
| b-axis (Å) | 107.71 | 110.21 |
| c-axis (Å) | 76.76 | 78.67 |
| Total no. of reflections | 562565 (28153) | 243936 (15636) |
| No. of unique reflections | 30304 (2407) | 43689 (2774) |
| Completeness (%) | 99.9 (98.5) | 99.9 (100.0) |
| I/σ(I) | 6.8 (0.8) | 10.1 (1.3) |
| Mean I/σ(I) | 26.8 (2.6) | 16.4 (3.0) |
| Rmerge (%) | 6.6 (93.9) | 6.2 (54.2) |
| Rpim (%) | 2.2 (40.9) | 4.2 (36.6) |
| Multiplicity | 18.6 (11.7) | 5.6 (5.6) |
| Wilson B (Å2) | 39.6 | 25.48 |
| Refinement | ||
| Rwork (%) | 20.36 | 18.32 |
| Rfree (%) | 25.68 | 22.29 |
| Average B factors (Å2) | 49.17 | 33.04 |
| No. protein atoms | 2983 | 3133 |
| No. other atoms | ||
| Solvent | 120 | 315 |
| Glycerol | 0 | 1 |
| Zn | 5 | 0 |
| R.m.s. deviations | ||
| Bond lengths (Å) | 0.019 | 0.019 |
| Bond angles (°) | 2.056 | 1.934 |
| % residues in regions of the Ramachandran plot | ||
| Most favoured | 92.8 | 94.4 |
| Additionally allowed | 5.3 | 4.1 |
| Outlier | 1.9 | 1.5 |
| DPI (based in Rfree) | 0.2389 (0.2080) | 0.1247 (0.1240) |