5RA1
PanDDA analysis group deposition Form1 MAP kinase p38-alpha -- Fragment N08141b 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 | 45.890, 86.580, 126.770 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 51.200 - 1.610 |
R-factor | 0.1875 |
Rwork | 0.186 |
R-free | 0.21330 |
Structure solution method | FOURIER SYNTHESIS |
Starting model (for MR) | 6so1 |
RMSD bond length | 0.010 |
RMSD bond angle | 1.638 |
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] | 51.140 | 51.140 | 1.650 |
High resolution limit [Å] | 1.610 | 7.200 | 1.610 |
Rmerge | 0.067 | 0.026 | 1.403 |
Rmeas | 0.072 | 0.029 | 1.514 |
Rpim | 0.027 | 0.011 | 0.563 |
Total number of observations | 435928 | 5474 | 32896 |
Number of reflections | 63511 | ||
<I/σ(I)> | 16.1 | 56.1 | 1.4 |
Completeness [%] | 96.1 | 99.3 | 96.3 |
Redundancy | 6.9 | 6.4 | 7.1 |
CC(1/2) | 0.999 | 1.000 | 0.509 |
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 |