5KRE
Covalent inhibitor of LYPLAL1
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | APS BEAMLINE 17-ID |
| Synchrotron site | APS |
| Beamline | 17-ID |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2014-01-30 |
| Detector | DECTRIS PILATUS 6M |
| Wavelength(s) | 1.0 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 47.410, 61.440, 75.980 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 40.220 - 2.000 |
| R-factor | 0.1684 |
| Rwork | 0.165 |
| R-free | 0.21250 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 3u0v |
| RMSD bond length | 0.010 |
| RMSD bond angle | 1.040 |
| Data reduction software | XDS |
| Data scaling software | SCALEPACK |
| Phasing software | PHASER |
| Refinement software | BUSTER-TNT (2.11.5) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 50.000 | 50.000 | 2.030 |
| High resolution limit [Å] | 2.000 | 5.430 | 2.000 |
| Rmerge | 0.095 | 0.067 | 0.302 |
| Total number of observations | 91849 | ||
| Number of reflections | 15495 | ||
| <I/σ(I)> | 5 | ||
| Completeness [%] | 99.7 | 99.9 | 95.9 |
| Redundancy | 5.9 | 5.8 | 4 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 8 | 293 | Reservoir: 22% PEG 3350 and 100mM ammonium nitrate, Protein Buffer: 20mM Tris pH 8.0, 30mM NaCl, 1mM TCEP |
