6T2W
Crystal structure of the CSF1R kinase domain with a dihydropurinone inhibitor (compound 4)
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | DIAMOND BEAMLINE I03 |
| Synchrotron site | Diamond |
| Beamline | I03 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2016-04-08 |
| Detector | DECTRIS PILATUS3 6M |
| Wavelength(s) | 0.97626 |
| Spacegroup name | H 3 |
| Unit cell lengths | 81.040, 81.040, 146.000 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 24.330 - 1.700 |
| R-factor | 0.167 |
| Rwork | 0.166 |
| R-free | 0.18700 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | unpublished |
| RMSD bond length | 0.010 |
| RMSD bond angle | 0.970 |
| Data reduction software | XDS |
| Data scaling software | Aimless (0.5.23) |
| Phasing software | MOLREP |
| Refinement software | BUSTER (2.11.7) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 50.590 | 50.590 | 1.740 |
| High resolution limit [Å] | 1.700 | 7.600 | 1.700 |
| Rmerge | 0.094 | 0.068 | 0.478 |
| Rmeas | 0.106 | 0.076 | 0.627 |
| Rpim | 0.048 | 0.034 | 0.401 |
| Total number of observations | 158955 | 2184 | 4416 |
| Number of reflections | 38401 | 443 | 2313 |
| <I/σ(I)> | 6.8 | 19 | 0.8 |
| Completeness [%] | 97.5 | 99.7 | 79.5 |
| Redundancy | 4.1 | 4.9 | 1.9 |
| CC(1/2) | 0.996 | 0.993 | 0.740 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION | 5.5 | 277 | 16% PEG3350, 0.15 M Ammonium Sulfate, 0.1 M PCTP pH 5.5 |
