5O8V
Covalent Inhibitor 4a bound to the Lipid Pocket of p38alpha Mutant S251C
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | SLS BEAMLINE X10SA |
| Synchrotron site | SLS |
| Beamline | X10SA |
| Temperature [K] | 90 |
| Detector technology | PIXEL |
| Collection date | 2016-06-16 |
| Detector | DECTRIS PILATUS 6M-F |
| Wavelength(s) | 1.00601 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 65.200, 74.250, 77.820 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 48.990 - 2.000 |
| R-factor | 0.20909 |
| Rwork | 0.206 |
| R-free | 0.26906 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 4dli |
| RMSD bond length | 0.017 |
| RMSD bond angle | 1.780 |
| Data reduction software | XDS |
| Data scaling software | XSCALE |
| Phasing software | PHASER |
| Refinement software | REFMAC (5.8.0103) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 50.000 | 2.050 |
| High resolution limit [Å] | 2.000 | 2.000 |
| Rpim | 0.094 | 1.049 |
| Number of reflections | 24856 | |
| <I/σ(I)> | 21.36 | 2.78 |
| Completeness [%] | 100.0 | 100 |
| Redundancy | 13.21 | 13.71 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 293.15 | 100 mM MES pH 5.6-6.2 20-30 % PEG4000 |
