5MO4
ABL1 kinase (T334I_D382N) in complex with asciminib and nilotinib
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | SLS BEAMLINE X10SA |
| Synchrotron site | SLS |
| Beamline | X10SA |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2012-11-04 |
| Detector | DECTRIS PILATUS 6M |
| Wavelength(s) | 1.0000 |
| Spacegroup name | C 2 2 21 |
| Unit cell lengths | 118.280, 124.130, 74.660 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 59.140 - 2.170 |
| R-factor | 0.1836 |
| Rwork | 0.182 |
| R-free | 0.21700 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.010 |
| RMSD bond angle | 1.050 |
| Data reduction software | autoPROC |
| Data scaling software | SCALA |
| Phasing software | MOLREP |
| Refinement software | BUSTER (2.11.4) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 59.140 | 2.173 |
| High resolution limit [Å] | 2.166 | 2.166 |
| Rmerge | 0.090 | 0.599 |
| Number of reflections | 29197 | |
| <I/σ(I)> | 16.4 | 3.4 |
| Completeness [%] | 98.5 | 98 |
| Redundancy | 6.6 | 7 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 7.5 | 298 | Reservoir: 18 % (W/V) PEG 3350, 0.2 M POTASSIUM FORMATE, 0.1 M TRIS PH 7.5 Protein: 35.7 MG/ML 20 MM TRIS PH 8, 200 MM NACL, 2 MM TCEP Protocol: 0.6 UL protein solution plus 0.6 UL reservoir solution |
