Table I.
Data and Refinement Statistics
| Protein complexed with | Prostasin dFFKcmk | Prostasin Ca+2 | Prostasin none | Prostasin camostat | Prostasin aprotinin |
|---|---|---|---|---|---|
| Space group | P212121 | P212121 | P212121 | P212121 | P212121 |
| a (Å) | 37.68 | 54.09 | 53.56 | 53.30 | 42.48 |
| b (Å) | 75.88 | 54.07 | 54.07 | 53.80 | 126.93 |
| c (22 Å) | 79.18 | 82.60 | 82.68 | 82.30 | 134.56 |
| Wavelength (Å) | 1.0 | 1.0 | 1.0 | 1.0 | 1.0 |
| Resolution (Å) | 1.7 | 1.3 | 1.8 | 1.6 | 2.8 |
| Rmerge (%) | 0.088 | 0.061 | 0.063 | 0.063 | 0.152 |
| Unique refs. (observed) | 29,540 (419,031) | 69,317 (337,768) | 29,400 (97,784) | 33,631 (195,979) | 17,082 (108,533) |
| Completeness (%) | 95.8 | 90.6 | 97.5 | 97.6 | 91.2 |
| Rfactor (Rfreea) %b | 0.16 (0.202) | 0.1531 (0.1776) | 0.228 (0.262) | 0.158 (0.192) | 0.225 (0.271) |
| No. protein atoms | 3754 | 3694 | 3670 | 3720 | 4514 |
| No. water atoms | 290 | 367 | 199 | 247 | – |
| No. hetero atoms | 98 | 13 | 0 | 19 | – |
| RMSD bonds (Å) | 0.013 | 0.017 | 0.018 | 0.017 | 0.007 |
| RMSD angles (°) | 1.475 | 1.854 | 1.755 | 1.77 | 1.020 |
| Mean B factor (Å2) | 16.4 | 8.8 | 21.0 | 16.9 | 46.8 |
a
Rfree = as for Rfactor, but for 5.0% of the total reflections chosen at random and omitted from refinement.
b
Rfactor = ∑∑|Ii − 〈Ii〉||/∑|Ii| where Ii is the scaled intensity of the ith measurement, and 〈Ii〉 is the mean intensity for that reflection.