7Z6I
Crystal structure of p38alpha C162S in complex with SB20358 and CAS 2094667-81-7 (behind catalytic site; Y35 in), P 21 21 21
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 | 2020-07-16 |
| Detector | DECTRIS PILATUS 6M |
| Wavelength(s) | 0.9793 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 65.142, 74.570, 77.550 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 53.752 - 2.250 |
| Rwork | 0.193 |
| R-free | 0.24790 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 4loo |
| RMSD bond length | 0.003 |
| RMSD bond angle | 1.182 |
| Data reduction software | autoPROC (1.0.5) |
| Data scaling software | SCALA (3.3.22) |
| Phasing software | PHASER (2.8.3) |
| Refinement software | REFMAC (5.8.0403) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 77.550 | 2.370 |
| High resolution limit [Å] | 2.250 | 2.250 |
| Rmerge | 0.092 | 0.451 |
| Number of reflections | 18525 | 2625 |
| <I/σ(I)> | 16.5 | 9.2 |
| Completeness [%] | 100.0 | 100 |
| Redundancy | 5.6 | 5.6 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 6 | 293 | 0.087 M Ca Acetate 0.1M MES pH 6.0 7.1% PEG 550MME |
