Table 1.
Crystallographic and refinement statistics for unbound proMMP-9 and proMMP-9 complexed with JNJ0966
| Parameter | Unbound proMMP-9 | proMMP-9 + JNJ0966 |
|---|---|---|
| PDB code | 5UE3 | 5UE4 |
| Space group | C2 | C2 |
| Unit cell dimensions | ||
| a, b, c (Å) | 90.28, 73.24, 77.51 | 89.82, 72.95, 77.54 |
| α, β, γ (degrees) | 90.00, 106.26, 90.00 | 90.00, 106.91, 90.00 |
| Molecules per asymmetric unit | 2 | 2 |
| Mosaicity | 0.37 | 1.24 |
| Resolution range | 49.19–1.60 (1.66–1.60)a | 43.00–1.80 (1.86–1.80) |
| Total no. of reflections (F > 0) | 200,188 | 144,023 |
| No. of unique reflections | 62,722 | 44,322 |
| Average redundancy | 3.19 (3.19) | 3.25 (3.37) |
| Completeness (%) | 98.1 (97.2) | 99.7 (99.9) |
| Rmerge | 0.048 (0.181) | 0.052 (0.335) |
| Reduced χ2 | 0.99 (1.09) | 0.95 (0.79) |
| Output 〈I/σI〉 | 13.4 (5.2) | 10.5 (2.4) |
| Wilson B-factor | 14.28 | 29.7 |
| Reflections used in refinement | 62,702 (6158) | 44,303 (4430) |
| Reflections used for Rfree | 6345 (606) | 2000 (201) |
| Rwork | 0.1545 (0.1689) | 0.1991 (0.2902) |
| Rfree | 0.1838 (0.2139) | 0.2243 (0.3064) |
| Protein atoms | 3591 | 3553 |
| Ligand atoms | 0 | 48 |
| Protein residues | 458 | 456 |
| Root mean square deviation | ||
| Bonds (Å) | 0.011 | 0.007 |
| Angles (degrees) | 1.24 | 1.075 |
| Ramachandran statistics (%) | ||
| Favored | 97 | 97 |
| Allowed | 2.7 | 2.5 |
| Outliers | 0.23 | 0.23 |
| Rotamer outliers (%) | 0 | 1.7 |
| Clashscore | 4.3 | 6.18 |
| B-factor | ||
| Average | 21.06 | 32.37 |
| Average protein | 18.87 | 37.08 |
| Average ligand | 34.35 | |
| Average water | 33.49 | 37.42 |
a Data for the highest-resolution shell are shown in parentheses.