5CEP
DLK in complex with inhibitor N-(1-isopropyl-5-(piperidin-4-yl)-1H-pyrazol-3-yl)-4-(trifluoromethyl)pyridin-2-amine
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | SSRL BEAMLINE BL12-2 |
| Synchrotron site | SSRL |
| Beamline | BL12-2 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2015-02-04 |
| Detector | DECTRIS PILATUS 6M |
| Wavelength(s) | 0.9795 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 57.618, 39.617, 62.423 |
| Unit cell angles | 90.00, 105.47, 90.00 |
Refinement procedure
| Resolution | 33.090 - 1.990 |
| R-factor | 0.1751 |
| Rwork | 0.172 |
| R-free | 0.22990 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.010 |
| RMSD bond angle | 1.000 |
| Data reduction software | XDS |
| Data scaling software | Aimless (0.2.8) |
| Phasing software | PHASER |
| Refinement software | BUSTER-TNT (2.11.5) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 39.620 | 39.620 | 2.090 |
| High resolution limit [Å] | 1.990 | 6.280 | 1.990 |
| Rmerge | 0.073 | 0.023 | 0.670 |
| Rmeas | 0.087 | 0.028 | 0.804 |
| Rpim | 0.047 | 0.015 | 0.437 |
| Total number of observations | 60175 | 1805 | 8678 |
| Number of reflections | 18040 | ||
| <I/σ(I)> | 12.4 | 33.1 | 2.4 |
| Completeness [%] | 95.5 | 91 | 95.8 |
| Redundancy | 3.3 | 3.1 | 3.3 |
| CC(1/2) | 0.997 | 0.999 | 0.704 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 7.7 | 292 | 0.2 M magnesium acetate, 20% PEG 3350, 0.1 M HEPES pH 7.7 |
