6QBH
Crystal structure of human cathepsin D in complex with macrocyclic inhibitor 33
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | BESSY BEAMLINE 14.1 |
| Synchrotron site | BESSY |
| Beamline | 14.1 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2015-07-22 |
| Detector | DECTRIS PILATUS 6M |
| Wavelength(s) | 0.9184 |
| Spacegroup name | C 2 2 21 |
| Unit cell lengths | 80.244, 94.136, 117.580 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 47.070 - 1.850 |
| R-factor | 0.1762 |
| Rwork | 0.175 |
| R-free | 0.20720 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 6qbg |
| RMSD bond length | 0.013 |
| RMSD bond angle | 1.653 |
| Data reduction software | XDS |
| Data scaling software | XSCALE |
| Phasing software | MOLREP |
| Refinement software | REFMAC |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 50.000 | 1.900 |
| High resolution limit [Å] | 1.850 | 1.850 |
| Rmerge | 0.109 | 0.964 |
| Number of reflections | 32236 | |
| <I/σ(I)> | 7.9 | 1.1 |
| Completeness [%] | 98.6 | 97.4 |
| Redundancy | 3.6 | 3.4 |
| CC(1/2) | 0.996 | 0.512 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 291.15 | 25 % PEG 3350 0.2 M lithium sulphate 0.1 M Bis-Tris Ph 5.5 |
