3ZSI
X-ray structure of p38alpha bound to VX-745
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | ROTATING ANODE |
Source details | RIGAKU MICROMAX-007 HF |
Temperature [K] | 100 |
Detector technology | IMAGE PLATE |
Collection date | 2010-09-08 |
Detector | RIGAKU-MSC R-AXIS IV |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 65.550, 73.650, 76.570 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 38.280 - 2.400 |
R-factor | 0.23397 |
Rwork | 0.232 |
R-free | 0.27090 |
Structure solution method | MOLECULAR REPLACEMENT |
Data reduction software | MOSFLM |
Data scaling software | SCALA |
Phasing software | REFMAC |
Refinement software | REFMAC (V 5.0) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 41.250 | 2.120 |
High resolution limit [Å] | 2.010 | 2.010 |
Rmerge | 0.100 | 1.500 |
Number of reflections | 24910 | |
<I/σ(I)> | 8.4 | 0.8 |
Completeness [%] | 99.0 | 95.6 |
Redundancy | 4.4 | 4.2 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | 6.5 | pH 6.5 |