Table 1.
Crystallographic parameters, X-ray data-collection and processing statistics
| Apo-form | Complex with TMA | |
|---|---|---|
| Crystal parameters | ||
| Space group | P61 | P21 |
| Cell dimensions: | ||
| a, b, c (Å) | 61.6, 61.6, 144.6 | 45.1, 61.1, 52 |
| α, β, γ, (°) | 90, 90, 120 | 90, 103.7, 90 |
| Matthews coefficient (Å3/Da) | 2.3 | 2 |
| Solvent content (%) | 46.4 | 38.9 |
| Data collectiona | ||
| Wavelength (Å) | 0.97856 | 0.97856 |
| Resolution (Å) | 50.0–1.15 (1.17–1.15) | 30.0–1.95 (1.98–1.95) |
| Rmerge (%) | 5.4 (50.5) | 8.5 (48.0) |
| No. of unique reflections | 212,580 | 20,052 |
| Mean redundancy | 5.8 (5.6) | 3.7 (3.4) |
| Overall completeness (%) | 97.4 (95.7) | 99.8 (99.1) |
| Mean I/σI | 34.7 (2.8) | 20.9 (2.6) |
| Refinement residuals | ||
| Rfree (%) | 14.3 (19.5) | 21.8 (31.8) |
| Rwork (%) | 12.8 (17.1) | 17.7 (27.5) |
| Completeness (%) | 99.9 (99.5) | 99.5 (94.2) |
| Model quality | ||
| RMSD bond lengths (Å) | 0.014 | 0.014 |
| RMSD bond angles (°) | 1.7 | 1.7 |
| MolProbity Ramachandran distribution: | ||
| Most favored (%) | 100 | 100 |
| Allowed (%) | NA | NA |
| Disallowed (%) | NA | NA |
| Mean main chain B value (Å2) | 10.8 | 35.8 |
| Mean overall B value (Å2) | 14.6 | 38.5 |
| Mean solvent B value (Å2) | 33.1 | 40.8 |
| Model contents | ||
| Protomers in ASU | 2 | 2 |
| No. of protein atoms | 1,955 | 1,950 |
| No. of cadmium/chloride/acetate ions | 7/7/4 | NA |
| No. of water molecules | 417 | 81 |
aData for the highest resolution shell are given in parentheses. RMSD and ASU stands for root-mean-square deviations and asymmetric unit cell, respectively