5ML5
Human p38alpha MAPK in complex with imidazolyl pyridine inhibitor 11b
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 | 2015-01-15 |
| Detector | DECTRIS PILATUS 6M-F |
| Wavelength(s) | 1.0000 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 66.500, 69.390, 74.140 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 48.010 - 1.900 |
| R-factor | 0.1953 |
| Rwork | 0.193 |
| R-free | 0.23964 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.019 |
| RMSD bond angle | 2.029 |
| Data reduction software | XDS |
| Data scaling software | XSCALE |
| Phasing software | PHASER (2.5.6) |
| Refinement software | REFMAC (5.8.0103) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 50.000 | 1.950 |
| High resolution limit [Å] | 1.900 | 1.900 |
| Rmeas | 0.820 | |
| Number of reflections | 26280 | |
| <I/σ(I)> | 22.69 | |
| Completeness [%] | 100.0 | |
| Redundancy | 12.7 | 12.9 |
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, 50 mM BOG |
