9RXI
Schistosoma mansoni Cathepsin D1 bound to Nb10C9
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | DIAMOND BEAMLINE VMXi |
| Synchrotron site | Diamond |
| Beamline | VMXi |
| Temperature [K] | 293 |
| Detector technology | PIXEL |
| Collection date | 2024-09-08 |
| Detector | DECTRIS EIGER2 X 4M |
| Wavelength(s) | 0.7749 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 70.141, 181.800, 78.854 |
| Unit cell angles | 90.00, 92.41, 90.00 |
Refinement procedure
| Resolution | 90.900 - 2.590 |
| R-factor | 0.17498 |
| Rwork | 0.173 |
| R-free | 0.23408 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.007 |
| RMSD bond angle | 1.682 |
| Data reduction software | xia2 |
| Data scaling software | DIALS (3.18.1-gafd9b17f2-release) |
| Phasing software | PHASER (v2.7.0) |
| Refinement software | REFMAC (5.8.0430) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 90.900 | 2.630 |
| High resolution limit [Å] | 2.590 | 2.590 |
| Rmeas | 0.699 | 7.966 |
| Rpim | 0.194 | 2.202 |
| Number of reflections | 61228 | 3052 |
| <I/σ(I)> | 6.7 | 1 |
| Completeness [%] | 100.0 | 100 |
| Redundancy | 12.1 | 12.1 |
| CC(1/2) | 1.000 | 0.300 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 6 | 293 | PEG 3350, 0.1 M PCTP (sodium propionate, sodium cacodylate trihydrate, bis-tris propane), 0.2 M calcium chloride |
