5IMX
Anaplastic lymphoma kinase (ALK) catalytic domain complexed with novel inhibitor 3-sulfonylpyrazol-4-amino pyrimidine
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | SSRF BEAMLINE BL17U |
| Synchrotron site | SSRF |
| Beamline | BL17U |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2013-09-13 |
| Detector | MARMOSAIC 225 mm CCD |
| Wavelength(s) | 0.979 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 51.698, 56.759, 104.556 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 46.340 - 2.120 |
| R-factor | 0.213 |
| Rwork | 0.210 |
| R-free | 0.25930 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.015 |
| RMSD bond angle | 1.930 |
| Data scaling software | SCALEPACK |
| Phasing software | MOLREP |
| Refinement software | REFMAC (5.8.0049) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 50.000 | 2.150 |
| High resolution limit [Å] | 2.120 | 2.120 |
| Rmerge | 0.515 | |
| Number of reflections | 19144 | |
| <I/σ(I)> | 34.9 | 4.2 |
| Completeness [%] | 88.8 | 100 |
| Redundancy | 6.5 | 6.6 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 8.5 | 293 | 18% PEG 3350, 0.1 M Tris-HCl, PH 8.5 |
