4AW9
Crystal structure of active legumain in complex with YVAD-CMK
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | ESRF BEAMLINE ID14-4 |
| Synchrotron site | ESRF |
| Beamline | ID14-4 |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Detector | ADSC QUANTUM 315r |
| Spacegroup name | P 42 |
| Unit cell lengths | 64.140, 64.140, 78.950 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 48.000 - 2.200 |
| R-factor | 0.1817 |
| Rwork | 0.180 |
| R-free | 0.20700 |
| Structure solution method | SIRAS |
| Starting model (for MR) | NONE |
| RMSD bond length | 0.005 |
| RMSD bond angle | 1.038 |
| Data reduction software | iMOSFLM |
| Data scaling software | SCALA |
| Refinement software | REFMAC (5.6.0117) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 49.790 | 2.290 |
| High resolution limit [Å] | 2.180 | 2.180 |
| Rmerge | 0.120 | 0.490 |
| Number of reflections | 16856 | |
| <I/σ(I)> | 17.4 | 5.8 |
| Completeness [%] | 100.0 | 100 |
| Redundancy | 14.3 | 14.2 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | 7.5 | 0.1 M HEPES PH 7.5, 0.2 M LITHIUM SULFATE MONOHYDRATE, 25 % PEG 3350 |
