5ML5
Human p38alpha MAPK in complex with imidazolyl pyridine inhibitor 11b
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | SLS BEAMLINE X10SA |
Synchrotron site | SLS |
Beamline | X10SA |
Temperature [K] | 90 |
Detector technology | PIXEL |
Collection date | 2015-01-15 |
Detector | DECTRIS PILATUS 6M-F |
Wavelength(s) | 1.0000 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 66.500, 69.390, 74.140 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 48.010 - 1.900 |
R-factor | 0.1953 |
Rwork | 0.193 |
R-free | 0.23964 |
Structure solution method | MOLECULAR REPLACEMENT |
RMSD bond length | 0.019 |
RMSD bond angle | 2.029 |
Data reduction software | XDS |
Data scaling software | XSCALE |
Phasing software | PHASER (2.5.6) |
Refinement software | REFMAC (5.8.0103) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 50.000 | 1.950 |
High resolution limit [Å] | 1.900 | 1.900 |
Rmeas | 0.820 | |
Number of reflections | 26280 | |
<I/σ(I)> | 22.69 | |
Completeness [%] | 100.0 | |
Redundancy | 12.7 | 12.9 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 293.15 | 100 mM MES pH 5.6-6.2, 20-30 % PEG4000, 50 mM BOG |