4MZO
Mouse cathepsin s with covalent ligand (3S,4S)-N-[(2E)-2-IMINOETHYL]-4-(MORPHOLIN-4-YLCARBONYL)-1-(PHENYLSULFONYL)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 1 21 1 |
| Unit cell lengths | 73.205, 86.063, 119.320 |
| Unit cell angles | 90.00, 90.46, 90.00 |
Refinement procedure
| Resolution | 49.030 - 1.470 |
| R-factor | 0.233 |
| Rwork | 0.231 |
| R-free | 0.27473 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 4bs5 |
| RMSD bond length | 0.025 |
| RMSD bond angle | 2.716 |
| Data reduction software | XDS |
| Data scaling software | SCALA |
| Phasing software | PHASER |
| Refinement software | REFMAC (5.7.0029) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 49.030 | 1.550 |
| High resolution limit [Å] | 1.470 | 1.470 |
| Rmerge | 0.086 | |
| Number of reflections | 234207 | |
| <I/σ(I)> | 7.5 | 0.9 |
| Completeness [%] | 94.1 | 80.6 |
| Redundancy | 3.1 | 2.5 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 7.5 | 295 | 25% PEG 3350, 0.1 M HEPES, pH 7.5, VAPOR DIFFUSION, SITTING DROP, temperature 295K |
