5R9R
PanDDA analysis group deposition Form1 MAP kinase p38-alpha -- Fragment N13413a 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 | 2016-02-12 |
| Detector | DECTRIS PILATUS 6M |
| Wavelength(s) | 0.92819 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 45.932, 86.144, 126.967 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 29.290 - 1.760 |
| R-factor | 0.1837 |
| Rwork | 0.182 |
| R-free | 0.20830 |
| Structure solution method | FOURIER SYNTHESIS |
| Starting model (for MR) | 6so1 |
| RMSD bond length | 0.009 |
| RMSD bond angle | 1.630 |
| Data reduction software | XDS |
| Data scaling software | Aimless (0.5.17) |
| Phasing software | REFMAC |
| Refinement software | REFMAC (5.8.0238) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 29.270 | 29.270 | 1.800 |
| High resolution limit [Å] | 1.760 | 7.860 | 1.760 |
| Rmerge | 0.057 | 0.021 | 0.892 |
| Rmeas | 0.062 | 0.023 | 0.970 |
| Rpim | 0.024 | 0.009 | 0.375 |
| Total number of observations | 334909 | 4085 | 23788 |
| Number of reflections | 50936 | ||
| <I/σ(I)> | 21.2 | 74.9 | 2 |
| Completeness [%] | 99.8 | 98 | 98.7 |
| Redundancy | 6.6 | 6.2 | 6.5 |
| CC(1/2) | 0.999 | 1.000 | 0.712 |
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 |
