5RA8
PanDDA analysis group deposition Form1 MAP kinase p38-alpha -- Fragment N05711b 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 | 45.887, 86.638, 126.501 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 29.730 - 1.780 |
R-factor | 0.1832 |
Rwork | 0.182 |
R-free | 0.21010 |
Structure solution method | FOURIER SYNTHESIS |
Starting model (for MR) | 6so1 |
RMSD bond length | 0.008 |
RMSD bond angle | 1.544 |
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] | 29.710 | 29.710 | 1.830 |
High resolution limit [Å] | 1.780 | 7.970 | 1.780 |
Rmerge | 0.075 | 0.029 | 0.893 |
Rmeas | 0.082 | 0.032 | 0.974 |
Rpim | 0.032 | 0.013 | 0.382 |
Total number of observations | 315698 | 3799 | 20983 |
Number of reflections | 48854 | ||
<I/σ(I)> | 15.3 | 44.9 | 1.8 |
Completeness [%] | 99.4 | 97.9 | 94 |
Redundancy | 6.5 | 6 | 6.2 |
CC(1/2) | 0.999 | 0.999 | 0.684 |
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 |