5R9O
PanDDA analysis group deposition Form1 MAP kinase p38-alpha -- Fragment N06122b 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 | 2016-04-23 |
| Detector | DECTRIS PILATUS 6M |
| Wavelength(s) | 0.92819 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 45.843, 85.835, 127.344 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 29.300 - 1.600 |
| R-factor | 0.1797 |
| Rwork | 0.179 |
| R-free | 0.19600 |
| Structure solution method | FOURIER SYNTHESIS |
| Starting model (for MR) | 6so1 |
| RMSD bond length | 0.010 |
| RMSD bond angle | 1.657 |
| Data reduction software | XDS |
| Data scaling software | Aimless (0.5.23) |
| Phasing software | REFMAC |
| Refinement software | REFMAC (5.8.0238) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 29.280 | 29.280 | 1.640 |
| High resolution limit [Å] | 1.600 | 7.170 | 1.600 |
| Rmerge | 0.044 | 0.023 | 0.816 |
| Rmeas | 0.047 | 0.025 | 0.887 |
| Rpim | 0.018 | 0.010 | 0.343 |
| Total number of observations | 433627 | 5415 | 29825 |
| Number of reflections | 66421 | ||
| <I/σ(I)> | 21.3 | 60.8 | 2 |
| Completeness [%] | 99.2 | 98.4 | 94.8 |
| Redundancy | 6.5 | 6.3 | 6.4 |
| CC(1/2) | 0.999 | 0.999 | 0.733 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 6.9 | 291 | 27.5% PEG3350, 0.1 M Bis-Tris propane, pH 6.9, 50 mM ammonium sulfate, 0.2 M 1:1 magnesium chloride:magnesium sulfate, 10% glycerol |
