5XYY
The structure of p38 alpha in complex with a triazol inhibitor
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | SSRF BEAMLINE BL17U1 |
| Synchrotron site | SSRF |
| Beamline | BL17U1 |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2016-07-08 |
| Detector | RIGAKU |
| Wavelength(s) | 0.9793 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 44.940, 86.600, 124.680 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 31.180 - 1.700 |
| R-factor | 0.1797 |
| Rwork | 0.179 |
| R-free | 0.20070 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 1ouy |
| RMSD bond length | 0.019 |
| RMSD bond angle | 1.321 |
| Data reduction software | iMOSFLM |
| Data scaling software | SCALEPACK |
| Phasing software | PHASER |
| Refinement software | PHENIX (1.19.2) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 33.600 | 33.600 | 1.790 |
| High resolution limit [Å] | 1.700 | 5.380 | 1.700 |
| Rmerge | 0.080 | 0.033 | 0.383 |
| Rmeas | 0.086 | 0.036 | 0.413 |
| Rpim | 0.013 | 0.153 | |
| Number of reflections | 54433 | 1873 | 7847 |
| <I/σ(I)> | 15.6 | ||
| Completeness [%] | 99.9 | 98.3 | 100 |
| Redundancy | 7.3 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 7.5 | 298 | Sodium citrate, Ammonium sulfate, HEPES |
