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 |