4L32
Tankyrase 2 in complex with 2-[4-(4-methylpiperazine-1-carbonyl)phenyl]chromen-4-one
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | ESRF BEAMLINE ID14-4 |
| Synchrotron site | ESRF |
| Beamline | ID14-4 |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2012-06-15 |
| Detector | ADSC QUANTUM 315r |
| Wavelength(s) | 0.97955 |
| Spacegroup name | C 2 2 21 |
| Unit cell lengths | 89.920, 98.780, 118.260 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 46.930 - 1.850 |
| R-factor | 0.18403 |
| Rwork | 0.183 |
| R-free | 0.21173 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 3u9h |
| RMSD bond length | 0.010 |
| RMSD bond angle | 1.401 |
| Data reduction software | XDS |
| Data scaling software | XSCALE |
| Phasing software | MOLREP |
| Refinement software | REFMAC (5.6.0117) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 46.930 | 1.900 |
| High resolution limit [Å] | 1.850 | 1.850 |
| Rmerge | 0.081 | 0.653 |
| Number of reflections | 44028 | |
| <I/σ(I)> | 12.93 | 2.04 |
| Completeness [%] | 97.4 | 97.9 |
| Redundancy | 4.12 | 4.01 |
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 |
