5LUB
Crystal structure of human legumain (AEP) in complex with compound 11
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | ESRF BEAMLINE ID23-2 |
| Synchrotron site | ESRF |
| Beamline | ID23-2 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2015-05-07 |
| Detector | DECTRIS PILATUS3 2M |
| Wavelength(s) | 0.873 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 43.520, 75.040, 172.970 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 36.800 - 2.100 |
| R-factor | 0.223 |
| Rwork | 0.221 |
| R-free | 0.25300 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 4awa |
| RMSD bond length | 0.005 |
| RMSD bond angle | 1.029 |
| Data reduction software | iMOSFLM |
| Data scaling software | Aimless |
| Phasing software | PHASER |
| Refinement software | REFMAC (5.7.0032) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 36.800 | 2.170 |
| High resolution limit [Å] | 2.100 | 2.100 |
| Rmerge | 0.120 | 0.820 |
| Number of reflections | 34046 | |
| <I/σ(I)> | 10.2 | 2.8 |
| Completeness [%] | 99.9 | 99.8 |
| Redundancy | 6 | 5.7 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 293 | 22 % PEG 3350, 0.1 M sodium acetate pH 4.5 |
