4LI7
TANKYRASE-1 complexed with small molecule inhibitor 4-chloro-5-cyano-N-{2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl}-2-methoxybenzamide
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | ALS BEAMLINE 5.0.3 |
| Synchrotron site | ALS |
| Beamline | 5.0.3 |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2007-12-06 |
| Detector | ADSC QUANTUM 315 |
| Wavelength(s) | 1 |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 124.400, 44.000, 87.400 |
| Unit cell angles | 90.00, 90.40, 90.00 |
Refinement procedure
| Resolution | 43.700 - 2.200 |
| Rwork | 0.194 |
| R-free | 0.25100 |
| Structure solution method | FOURIER METHODS |
| RMSD bond length | 0.009 |
| RMSD bond angle | 1.500 |
| Data reduction software | HKL-2000 |
| Data scaling software | HKL-2000 |
| Phasing software | CNX |
| Refinement software | CNX |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 50.000 | 2.280 |
| High resolution limit [Å] | 2.200 | 2.200 |
| Rmerge | 0.077 | 0.160 |
| Number of reflections | 22921 | |
| <I/σ(I)> | 9.4 | 5.12 |
| Completeness [%] | 93.6 | 69.5 |
| Redundancy | 3.3 | 2.6 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 6.2 | 298 | 17% PEG 3350, 100mM bis-tris, pH 6.2, 100 mM Ammonium Sulfate, 9 mg/ml TNKS1, 1 mM inhibitor, VAPOR DIFFUSION, SITTING DROP, temperature 298K |
