5MQT
Crystal structure of dCK mutant C3S in complex with imatinib and UDP
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | ESRF BEAMLINE ID23-1 |
| Synchrotron site | ESRF |
| Beamline | ID23-1 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2016-02-11 |
| Detector | DECTRIS PILATUS3 6M |
| Wavelength(s) | 0.919762 |
| Spacegroup name | P 43 21 2 |
| Unit cell lengths | 93.300, 93.300, 342.715 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 47.530 - 3.200 |
| R-factor | 0.19 |
| Rwork | 0.186 |
| R-free | 0.25400 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 5mql |
| RMSD bond length | 0.010 |
| RMSD bond angle | 1.150 |
| Data reduction software | XDS |
| Data scaling software | XDS |
| Phasing software | PHASER |
| Refinement software | BUSTER (2.10.3) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 47.530 | 3.314 |
| High resolution limit [Å] | 3.200 | 3.200 |
| Rmeas | 0.155 | 1.175 |
| Number of reflections | 25986 | |
| <I/σ(I)> | 14.08 | 1.6 |
| Completeness [%] | 100.0 | 100 |
| Redundancy | 8.8 | 8.8 |
| CC(1/2) | 0.997 | 0.744 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 6 | 291 | 100 mM sodium acetate pH 6, 13% PEG 4000 (w/v), and 6% isopropanol. 18h soaking with 10 mM imatinib |
