TABLE 1.
Data collection and refinement statistics
| TS5/Marimastat | TS5/Compound 8 | TS5/Compound 11 | MMP13/Marimastat | |
|---|---|---|---|---|
| Data collection | ||||
| Space group | P21 | P21 | P21 | P21212 |
| Cell dimensions | 52.61, 44.46, 76.35 (Å) | 52.82, 44.49, 76.66 (Å) | 52.69, 44.44, 76.46 (Å) | 119.83, 93.00, 37.00 (Å) |
| β = 89.81° | β = 90.26° | β = 89.81° | ||
| Z | 4 | 4 | 4 | 8 |
| Resolution (Å) | 50.0-1.70 (1.76-1.70)a | 30.0-1.40 (1.45-1.40)a | 50.0-2.02 (2.09-2.02)a | 30.0-2.40 (2.49-2.40)a |
| Total unique reflections | 39599 | 70352 | 23516 | 16839 |
| Rmerge | 0.059 (0.350) | 0.060 (0.259) | 0.044 (0.098) | 0.107 (0.417) |
| I/σI | 19.4 (2.3) | 24.1 (3.3) | 29.1 (7.8) | 10.4 (2.1) |
| Completeness (%) | 96.9 (82.3) | 99.5 (97.3) | 99.8 (98.2) | 95.2 (03/5) |
| Redundancy | 3.4 (2.1) | 3.6 (3.3) | 3.6 (2.1) | 3.8 (3.5) |
| Refinement | ||||
| Resolution (Å) | 26.31-1.70 | 25.55-1.40 | 26.31-1.70 | 28.51-2.40 |
| No. reflections | 39569 | 70344 | 23500 | 16834 |
| Rwork/Rfree | 0.173/0.224 | 0.181/0.210 | 0.159/0.238 | 0.196/0.286 |
| No. non-hydrogen atoms (molecule A/molecule B) | ||||
| Protein | 1668/1668 | 1668/1668 | 1668/1668 | 1304/1304 |
| Ligand | 23/23 | 27/27 | 32/32 | 23/23 |
| Ion | 4/4 | 4/4 | 4/4 | 6/6 |
| HEPES | ||||
| Sulfate | ||||
| Water | 284/253 | 293/294 | 238/249 | 189/151 |
| B-factors (average) (molecule A/molecule B) | ||||
| Protein (backbone atoms only) | 18.29/17.35 | 13.88/10.70 | 19.45/15.54 | 34.21/35.88 |
| Ligand | 20.84/20.76 | 14.71/12.82 | 28.16/26.37 | 20.84/21.79 |
| Ion | 14.29/13.56 | 9.88/7.80 | 14.88/13.57 | 43.41/49.04 |
| HEPES | ||||
| Sulfate | ||||
| Water | 35.71/34.18 | 33.79/28.31 | 36.23/31.08 | 40.47/42.22 |
| R.m.s. deviations | ||||
| Bond length (Å) | 0.009 | 0.009 | 0.010 | 0.009 |
| Bond angles (°) | 1.2 | 1.4 | 1.4 | 1.2 |
a Values in parentheses are for highest resolution shell. The data were obtained using one crystal.