5JA7
Human cathepsin K mutant C25S in complex with the allosteric effector NSC94914
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | ELETTRA BEAMLINE 5.2R |
Synchrotron site | ELETTRA |
Beamline | 5.2R |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2014-06-02 |
Detector | DECTRIS PILATUS 2M |
Wavelength(s) | 1 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 31.620, 74.070, 90.040 |
Unit cell angles | 90.00, 99.29, 90.00 |
Refinement procedure
Resolution | 28.060 - 1.610 |
R-factor | 0.1827 |
Rwork | 0.181 |
R-free | 0.22010 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 4LEG |
RMSD bond length | 0.006 |
RMSD bond angle | 0.810 |
Data reduction software | XDS (10-15-2015) |
Data scaling software | XSCALE (10-15-2015) |
Phasing software | PHASER (2.1) |
Refinement software | PHENIX (1.10_2155) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 28.060 | 1.670 |
High resolution limit [Å] | 1.610 | 1.610 |
Rmerge | 0.064 | 0.462 |
Number of reflections | 50090 | |
<I/σ(I)> | 15.2 | |
Completeness [%] | 94.4 | 68.9 |
Redundancy | 4.2 | 2.7 |
CC(1/2) | 0.998 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 6 | 293 | 0.2 M ammonium sulfate, 30% (w/v) PEG-8000 |