3CS9
Human ABL kinase in complex with nilotinib
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | SLS BEAMLINE X06SA |
| Synchrotron site | SLS |
| Beamline | X06SA |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2004-01-29 |
| Detector | MAR CCD 165 mm |
| Wavelength(s) | 1.00033 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 93.926, 118.088, 123.683 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 40.000 - 2.210 |
| R-factor | 0.19965 |
| Rwork | 0.197 |
| R-free | 0.24186 |
| Structure solution method | FOURIER SYNTHESIS |
| Starting model (for MR) | Unpublished structure of Abl complex |
| RMSD bond length | 0.019 |
| RMSD bond angle | 1.594 |
| Data reduction software | DENZO |
| Data scaling software | SCALEPACK |
| Phasing software | REFMAC |
| Refinement software | REFMAC (5.1.9999) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 40.000 | 2.280 |
| High resolution limit [Å] | 2.200 | 2.200 |
| Rmerge | 0.056 | 0.401 |
| Number of reflections | 68942 | |
| Completeness [%] | 98.6 | 97.1 |
| Redundancy | 7.53 | 6.25 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 5.5 | 298 | 10.5 % PEG 5000 MME, 0.1 M MES pH 5.5, 0.05 ammonium acetate, VAPOR DIFFUSION, HANGING DROP, temperature 298K |
