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 |