5R9Q
PanDDA analysis group deposition Form1 MAP kinase p38-alpha -- Fragment N07422b 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) | 1.0 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 45.743, 86.752, 126.596 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 29.206 - 1.645 |
R-factor | 0.211 |
Rwork | 0.210 |
R-free | 0.22910 |
Structure solution method | FOURIER SYNTHESIS |
Starting model (for MR) | 6so1 |
Data reduction software | XDS |
Data scaling software | Aimless (0.5.17) |
Phasing software | REFMAC |
Refinement software | PHENIX (1.15.2_3472) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 29.210 | 29.210 | 1.690 |
High resolution limit [Å] | 1.650 | 7.360 | 1.650 |
Rmerge | 0.110 | 0.047 | 0.713 |
Rmeas | 0.121 | 0.052 | 0.775 |
Rpim | 0.049 | 0.022 | 0.299 |
Total number of observations | 388655 | 4834 | 27180 |
Number of reflections | 61412 | ||
<I/σ(I)> | 13.1 | 36.2 | 2.1 |
Completeness [%] | 99.1 | 98.1 | 94.8 |
Redundancy | 6.3 | 6.1 | 6.3 |
CC(1/2) | 0.994 | 0.996 | 0.777 |
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 |