5R9G
PanDDA analysis group deposition Form1 MAP kinase p38-alpha -- Fragment PC587 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 | 2016-04-24 |
| Detector | DECTRIS PILATUS 6M |
| Wavelength(s) | 0.92819 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 45.906, 85.941, 127.518 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 29.340 - 1.730 |
| R-factor | 0.1766 |
| Rwork | 0.176 |
| R-free | 0.19490 |
| Structure solution method | FOURIER SYNTHESIS |
| Starting model (for MR) | 6so1 |
| RMSD bond length | 0.010 |
| RMSD bond angle | 1.608 |
| 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] | 29.320 | 29.320 | 1.770 |
| High resolution limit [Å] | 1.730 | 7.720 | 1.730 |
| Rmerge | 0.051 | 0.019 | 0.744 |
| Rmeas | 0.056 | 0.021 | 0.820 |
| Rpim | 0.022 | 0.008 | 0.338 |
| Total number of observations | 348711 | 4249 | 20611 |
| Number of reflections | 53510 | ||
| <I/σ(I)> | 21.4 | 64.8 | 2 |
| Completeness [%] | 99.3 | 98.1 | 93.4 |
| Redundancy | 6.5 | 6.2 | 5.6 |
| CC(1/2) | 0.999 | 1.000 | 0.725 |
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 |
