Table 1. X-ray data-collection and refinement statistics.
Values in parentheses are for the last resolution shell.
| Tth-MCO | Apo Tth-MCO | Hg-Tth-MCO | Hg-Tth-MCO-2h | |
|---|---|---|---|---|
| Data-collection statistics | ||||
| Space group | C2221 | C2221 | C2221 | C2221 |
| Unit-cell parameters | ||||
| a (Å) | 93.6 | 93.0 | 93.5 | 93.3 |
| b (Å) | 110.3 | 110.1 | 110.2 | 110.1 |
| c (Å) | 96.3 | 96.3 | 96.3 | 96.2 |
| α = β = γ (°) | 90.0 | 90.0 | 90.0 | 90.0 |
| Resolution range (Å) | 23.0–1.50 (1.60–1.50) | 26.0–1.70 (1.80–1.70) | 20.0–1.70 (1.80–1.70) | 28.0–1.70 (1.80–1.70) |
| No. of reflections | 899414 | 435926 | 542926 | 245055 |
| No. of unique reflections | 78896 (10654) | 53818 (7154) | 54841 (8585) | 53273 (7694) |
| Completeness (%) | 94.7 (83.9) | 98.9 (82.1) | 94.6 (91.4) | 97.9 (97.5) |
| R merge (%) | 8.6 (39.5) | 9.0 (45.0) | 13.3 (35.3) | 5.5 (27.9) |
| CC1/2 (%) | 96.7 (96.3) | 96.5 (96.0) | 96.3 (95.8) | 96.2 (95.8) |
| 〈I/σ(I)〉 | 19.4 (4.1) | 18.5 (3.8) | 9.1 (3.7) | 18.4 (5.1) |
| Multiplicity | 11.4 (9.9) | 8.1 (6.6) | 9.9 (10.3) | 4.6 (4.7) |
| Monomers per asymmetric unit | 1 | 1 | 1 | 1 |
| Refinement statistics | ||||
| Resolution range (Å) | 23.0–1.50 | 26.0–1.70 | 20.0–1.70 | 28.0–1.70 |
| R work/R free (%) | 15.5/17.8 | 15.1/18.5 | 15.3/17.8 | 15.2/17.0 |
| No. of atoms | ||||
| Protein | 4259 | 4045 | 3837 | 3799 |
| Ion/ligand | 134 | 128 | 141 | 133 |
| Water | 549 | 525 | 455 | 504 |
| Mean B values (Å2) | ||||
| Protein | 13.7 | 16.5 | 17.2 | 15.8 |
| Ion/ligand | 33.1 | 37.8 | 38.3 | 34.8 |
| Water | 31.5 | 33.2 | 31.5 | 31.7 |
| All atoms | 16.2 | 18.9 | 19.0 | 18.2 |
| Wilson plot | 12.5 | 16.3 | 15.8 | 14.1 |
| R.m.s.d. from ideal stereochemistry | ||||
| Bond lengths (Å) | 0.01 | 0.02 | 0.02 | 0.01 |
| Bond angles (°) | 1.51 | 1.99 | 1.98 | 2.32 |
| Coordinate error (maximum-likelihood-based) | 0.19 | 0.18 | 0.17 | 0.17 |
| Ramachandran plot (%) | ||||
| Most favoured regions | 97.3 | 97.5 | 97.7 | 97.8 |
| Additional allowed regions | 2.4 | 2.2 | 1.9 | 2.2 |
| Disallowed regions | 0.3 | 0.3 | 0.4 | 0.0 |
| PDB code | 2xu9 | 2xuw | 2xvb | 4ai7 |