TABLE 1.
Data collection and refinement statistics for Hpx-14
| Parameter | Value |
|---|---|
| Data collection | |
| Crystal content | MT1-MMP Hpx domain (Hpx-14) |
| Space group | P3121 |
| Cell constants (Å) | a = b = 77.21, c = 66.82, a = b = 90°, g = 120° |
| Resolution range (Å)a | 20.0–1.70 (1.76–1.70) |
| Unique reflections | 25,677 (2388) |
| Completeness (%) | 99.7 (98.5) |
| Multiplicity | 9.5 (8.0) |
| I/σ | 37.5 (4.6) |
| Rlinearb | 0.05 (0.35) |
| Refinement | |
| Resolution range (Å)a | 20.0–1.70 (1.76–1.70) |
| Completeness (%) | 99.5 (98.6) |
| Reflection used for refinement | 25,607 (2388) |
| Reflections in working set | 24,310 (2262) |
| Reflections in test set (5%) | 1297 (126) |
| Rcryst (%)c | 18.5 (25.8) |
| Rfree (%)d | 20.7 (28.6) |
| Root mean square deviationd bond lengths (Å) | 0.006 |
| Root mean square deviationd bond angles (degrees) | 1.40 |
| Protein molecules per asymmetric unit | 1 |
| Residue number (B-factors (Å2)) | 196 (16.6) |
| Water molecules (B-factors (Å2)) | 235 (28.0) |
| Chlorine ion (B-factors (Å2)) | 1 (22.9) |
| Calcium ion (B-factors (Å2)) | 1 (21.8) |
| Ramachandran plote | |
| Favored | 190 (97.9%) |
| Allowed | 4 (2.1%) |
| Outliers | 0 (0%) |
| PDB accession code | 3C7X |
a Values in parentheses are for the highest shell.
b Rlinear = Σh,k,l|I(h,k,l) − 〈I(h,k,l)〉|/Σh,k,lI(h,k,l).
c Rcryst = Σh,k,l|Fo(h,k,l) − Fc(h,k,l)|/Σh,k,lFo(h,k,l).
d Rfree is the R-value calculated with 5% of reflections not used in refinement.
e According to the MOLPROBITY server.