3GCS
Human P38 MAP kinase in complex with Sorafenib
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | ROTATING ANODE |
Source details | BRUKER AXS MICROSTAR |
Temperature [K] | 100 |
Detector technology | IMAGE PLATE |
Collection date | 2008-06-24 |
Detector | MAR scanner 345 mm plate |
Wavelength(s) | 1.54170 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 67.480, 69.850, 74.800 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 34.920 - 2.100 |
R-factor | 0.204 |
Rwork | 0.202 |
R-free | 0.26200 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 1zyj |
RMSD bond length | 0.014 |
RMSD bond angle | 1.558 |
Data reduction software | DENZO |
Data scaling software | SCALEPACK |
Phasing software | PHASER |
Refinement software | REFMAC |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 40.000 | 2.200 |
High resolution limit [Å] | 2.100 | 2.100 |
Rmerge | 0.084 | 0.279 |
Number of reflections | 21058 | |
<I/σ(I)> | 19.25 | 5.42 |
Completeness [%] | 99.1 | 97.2 |
Redundancy | 4.28 | 4.22 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 5.9 | 293 | 100 mM MES, 20-30% PEG 4000, 50 mM n-beta-octyl-glucoside, pH 5.9, VAPOR DIFFUSION, HANGING DROP, temperature 293K |