4L33
Tankyrase 2 in complex with cyanomethyl 4-(4-oxo-4H-chromen-2-yl)benzoate
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | ESRF BEAMLINE ID14-1 |
| Synchrotron site | ESRF |
| Beamline | ID14-1 |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2011-06-10 |
| Detector | ADSC QUANTUM 210 |
| Wavelength(s) | 0.93340 |
| Spacegroup name | C 2 2 21 |
| Unit cell lengths | 91.680, 97.940, 118.440 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 45.300 - 2.100 |
| R-factor | 0.1869 |
| Rwork | 0.184 |
| R-free | 0.23980 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 3u9h |
| RMSD bond length | 0.012 |
| RMSD bond angle | 1.509 |
| Data reduction software | XDS |
| Data scaling software | XSCALE |
| Phasing software | MOLREP |
| Refinement software | REFMAC (5.7.0029) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 45.300 | 2.150 |
| High resolution limit [Å] | 2.100 | 2.100 |
| Rmerge | 0.122 | 0.679 |
| Number of reflections | 31344 | |
| <I/σ(I)> | 8.75 | 2 |
| Completeness [%] | 99.6 | 100 |
| Redundancy | 3.7 | 3.7 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 8.5 | 277 | 0.2 M Li2SO4, 0.1 M Tris HCl 24 % PEG3350, pH 8.5, VAPOR DIFFUSION, SITTING DROP, temperature 277K |
