4MZS
Mouse cathepsin s with covalent ligand (3S,4S)-1-[(2-CHLOROPHENYL)SULFONYL]-N-[(2E)-2-IMINOETHYL]-4-(MORPHOLIN-4-YLCARBONYL)PYRROLIDINE-3-CARBOXAMIDE
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | SLS BEAMLINE X10SA |
| Synchrotron site | SLS |
| Beamline | X10SA |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2013-06-15 |
| Detector | DECTRIS PILATUS 6M |
| Wavelength(s) | 1.0 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 36.542, 88.959, 120.941 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 44.480 - 1.850 |
| R-factor | 0.2264 |
| Rwork | 0.224 |
| R-free | 0.26970 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 4bs5 |
| RMSD bond length | 0.009 |
| RMSD bond angle | 1.020 |
| Data reduction software | XDS |
| Data scaling software | SCALA |
| Phasing software | PHASER |
| Refinement software | BUSTER (2.11.4) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 44.480 | 1.940 |
| High resolution limit [Å] | 1.850 | 1.850 |
| Rmerge | 0.067 | |
| Number of reflections | 34621 | |
| <I/σ(I)> | 13.32 | 1.84 |
| Completeness [%] | 99.9 | 99.8 |
| Redundancy | 6.46 | 6.67 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 6.5 | 295 | 25% PEG 3350, 0.1 M BIS-TRIS, 0.2 M AMMONIUM SULPHATE, pH 6.5, VAPOR DIFFUSION, SITTING DROP, temperature 295K |
