5OMG
p38alpha in complex with pyrazolobenzothiazine inhibitor COXP4M12
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 | 2015-05-01 |
| Detector | DECTRIS PILATUS 6M |
| Wavelength(s) | 1.00009 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 66.820, 74.960, 78.740 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 42.140 - 2.000 |
| R-factor | 0.18562 |
| Rwork | 0.182 |
| R-free | 0.24519 |
| RMSD bond length | 0.019 |
| RMSD bond angle | 1.885 |
| 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 |
| Rmeas | 0.089 | 0.942 |
| Number of reflections | 26010 | |
| <I/σ(I)> | 20.71 | 3.12 |
| Completeness [%] | 100.0 | 100 |
| Redundancy | 13.1 | 13.5 |
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 |
