5OMH
p38alpha in complex with pyrazolobenzothiazine inhibitor COXH11
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 | 2016-10-20 |
| Detector | DECTRIS PILATUS 6M |
| Wavelength(s) | 1.00001 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 64.420, 74.980, 77.710 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 48.860 - 2.500 |
| R-factor | 0.21817 |
| Rwork | 0.215 |
| R-free | 0.27716 |
| RMSD bond length | 0.013 |
| RMSD bond angle | 1.545 |
| 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 | 2.560 |
| High resolution limit [Å] | 2.500 | 2.500 |
| Rmeas | 0.063 | 0.960 |
| Number of reflections | 12754 | |
| <I/σ(I)> | 26.78 | 3.44 |
| Completeness [%] | 99.1 | 99.5 |
| Redundancy | 12.6 | 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 |
