6QCB
Crystal structure of human cathepsin D in complex with macrocyclic inhibitor 9
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 | 80.346, 94.257, 117.675 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 43.750 - 1.550 |
| R-factor | 0.16713 |
| Rwork | 0.166 |
| R-free | 0.18977 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 6qbh |
| RMSD bond length | 0.014 |
| RMSD bond angle | 1.740 |
| Data reduction software | XDS |
| Data scaling software | XSCALE |
| Phasing software | MOLREP |
| Refinement software | REFMAC (5.8.0155) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 50.000 | 1.600 |
| High resolution limit [Å] | 1.550 | 1.550 |
| Rmerge | 0.078 | 0.953 |
| Number of reflections | 62404 | |
| <I/σ(I)> | 12.5 | 1.02 |
| Completeness [%] | 97.8 | 88.5 |
| Redundancy | 3.5 | 2.8 |
| CC(1/2) | 0.622 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 291.15 | 25 % PEG 3350 0.2 lithium sulphate 0.1 Bis-Tris pH 5.5 |
