9BU4
Crystal structure of an MKP5 mutant, Y435W, in complex with an allosteric inhibitor
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | NSLS-II BEAMLINE 17-ID-2 |
| Synchrotron site | NSLS-II |
| Beamline | 17-ID-2 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2023-06-26 |
| Detector | DECTRIS EIGER X 16M |
| Wavelength(s) | 1.0 |
| Spacegroup name | P 1 |
| Unit cell lengths | 55.706, 55.801, 275.910 |
| Unit cell angles | 90.36, 93.82, 106.88 |
Refinement procedure
| Resolution | 42.730 - 2.900 |
| R-factor | 0.2175 |
| Rwork | 0.215 |
| R-free | 0.26620 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.008 |
| RMSD bond angle | 0.981 |
| Data reduction software | XDS |
| Data scaling software | Aimless |
| Phasing software | PHASER |
| Refinement software | PHENIX ((1.18_3845: ???)) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 137.600 | 2.970 |
| High resolution limit [Å] | 2.900 | 2.900 |
| Rmerge | 0.198 | 1.802 |
| Rmeas | 0.231 | 2.094 |
| Rpim | 0.118 | 1.056 |
| Total number of observations | 263309 | 17476 |
| Number of reflections | 69353 | 4484 |
| <I/σ(I)> | 5.6 | 0.8 |
| Completeness [%] | 98.6 | |
| Redundancy | 3.8 | 3.9 |
| CC(1/2) | 0.990 | 0.247 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 8.5 | 295 | 0.1 M Tris, pH 8.5, 3 M sodium chloride |
