5MQL
Crystal structure of dCK mutant C3S in complex with masitinib 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 | 2015-04-26 |
| Detector | DECTRIS PILATUS3 6M |
| Wavelength(s) | 0.885602 |
| Spacegroup name | P 43 21 2 |
| Unit cell lengths | 88.330, 88.330, 342.530 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 47.800 - 3.250 |
| R-factor | 0.219 |
| Rwork | 0.215 |
| R-free | 0.27700 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 1p60 |
| RMSD bond length | 0.011 |
| RMSD bond angle | 1.160 |
| 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] | 42.800 | 3.366 |
| High resolution limit [Å] | 3.250 | 3.250 |
| Rmerge | 0.268 | |
| Number of reflections | 22378 | 2164 |
| <I/σ(I)> | 11.94 | |
| Completeness [%] | 100.0 | 100 |
| Redundancy | 8.2 | 8.6 |
| CC(1/2) | 0.994 | 0.832 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 5.5 | 291.15 | 100 mM sodium acetate, 20% PEG 3350, 50 mM NaCl, 24h soaking with 10 mM Masitinib |
