3GP0
Crystal Structure of Human Mitogen Activated Protein Kinase 11 (p38 beta) in complex with Nilotinib
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | DIAMOND BEAMLINE I04 |
| Synchrotron site | Diamond |
| Beamline | I04 |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2009-01-22 |
| Detector | ADSC QUANTUM 4 |
| Wavelength(s) | 0.9253 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 38.940, 60.080, 148.550 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 49.510 - 1.900 |
| R-factor | 0.181 |
| Rwork | 0.178 |
| R-free | 0.23200 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | ensemble comprising of 2GTN 1P38 1lez 1bmk 3fc1 |
| RMSD bond length | 0.016 |
| RMSD bond angle | 1.527 |
| Data reduction software | MOSFLM |
| Data scaling software | SCALA (3.3.9) |
| Phasing software | PHASER |
| Refinement software | REFMAC |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 49.510 | 2.000 |
| High resolution limit [Å] | 1.900 | 1.900 |
| Rmerge | 0.117 | 0.654 |
| Number of reflections | 28422 | |
| <I/σ(I)> | 12.6 | 3.1 |
| Completeness [%] | 100.0 | 100 |
| Redundancy | 7 | 7.1 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 5.5 | 277 | 20% PEG 3350 0.1M citrate pH 5.5, VAPOR DIFFUSION, SITTING DROP, temperature 277K |
