6SPL
Fragment KCL615 in complex with MAP kinase p38-alpha
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | DIAMOND BEAMLINE I04-1 |
| Synchrotron site | Diamond |
| Beamline | I04-1 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2018-01-29 |
| Detector | DECTRIS PILATUS 6M-F |
| Wavelength(s) | 0.92 |
| Spacegroup name | I 2 2 2 |
| Unit cell lengths | 80.701, 102.961, 103.090 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 72.850 - 1.380 |
| R-factor | 0.2123 |
| Rwork | 0.212 |
| R-free | 0.22510 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 6sp9 |
| RMSD bond length | 0.005 |
| RMSD bond angle | 0.822 |
| Data reduction software | DIALS |
| Data scaling software | DIALS |
| Phasing software | PHASER |
| Refinement software | PHENIX (1.16_3549) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 72.850 | 1.400 |
| High resolution limit [Å] | 1.380 | 1.380 |
| Number of reflections | 87933 | 4259 |
| <I/σ(I)> | 13.6 | 1.7 |
| Completeness [%] | 99.7 | 97.62 |
| Redundancy | 6.5 | 6.2 |
| CC(1/2) | 0.999 | 0.642 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 291 | 15% PEG400, 5% PEG550-MME, 0.1M calcium acetate, 0.1M MES pH6.0 |
