7Z9T
Crystal structure of p38alpha C162S in complex with ATPgS and CAS 2094667-81-7 (in catalytic site, Y35 out), P 1 21 1
This is a non-PDB format compatible entry.
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | ALBA BEAMLINE XALOC |
| Synchrotron site | ALBA |
| Beamline | XALOC |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2020-10-24 |
| Detector | DECTRIS PILATUS 6M |
| Wavelength(s) | 0.97926 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 67.141, 68.072, 79.980 |
| Unit cell angles | 90.00, 94.78, 90.00 |
Refinement procedure
| Resolution | 79.700 - 2.600 |
| Rwork | 0.199 |
| R-free | 0.25410 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 4loo |
| RMSD bond length | 0.003 |
| RMSD bond angle | 1.056 |
| Data reduction software | autoPROC (1.0.5) |
| Data scaling software | SCALA (3.3.22) |
| Phasing software | PHASER (2.8.3) |
| Refinement software | REFMAC (5.8.0405) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 79.700 | 2.740 |
| High resolution limit [Å] | 2.600 | 2.600 |
| Rmerge | 0.086 | 0.465 |
| Number of reflections | 22113 | 3207 |
| <I/σ(I)> | 9.2 | 3.5 |
| Completeness [%] | 99.2 | 99 |
| Redundancy | 3 | 3.1 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 6.8 | 293 | 27.5% PEG3350, 0.1M BIS-TRIS pH 6.8 |
