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 |