3ZS5
Structural basis for kinase selectivity of three clinical p38alpha inhibitors
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | ESRF BEAMLINE ID14-2 |
Synchrotron site | ESRF |
Beamline | ID14-2 |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2005-09-28 |
Detector | ADSC QUANTUM 4 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 67.492, 70.036, 75.010 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 51.160 - 1.600 |
R-factor | 0.18586 |
Rwork | 0.184 |
R-free | 0.21527 |
Structure solution method | MOLECULAR REPLACEMENT |
RMSD bond length | 0.011 |
RMSD bond angle | 1.271 |
Data reduction software | MOSFLM |
Data scaling software | SCALA |
Phasing software | REFMAC |
Refinement software | REFMAC (5.5.0102) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 40.700 | 1.690 |
High resolution limit [Å] | 1.600 | 1.600 |
Rmerge | 0.080 | 0.880 |
Number of reflections | 44440 | |
<I/σ(I)> | 8 | 2.2 |
Completeness [%] | 93.8 | 75.3 |
Redundancy | 6.9 | 5.9 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 6.5 | HANGING DROP, ROOM TEMP, 20 MM HEPES PH7.1, 50 MM NACL, 10 MM DTT, 5% GLYCEROL, 0.1 G/L METHIONINE, 28% PEG 4K,0.1 M MES PH=6.5, 50 MM N-OCTYL-BETAGLUCOSIDE. CRYOPROTECTANT 28% PEG 4K, 0.1M MES PH5.9, 50 MM N-OCTYL-BETAGLUCOSIDE, 20% ETHYLENE GLYCOL. |