4UVN
Crystal structure of human tankyrase 2 in complex with 5-amino-3-(4- chlorophenyl)-1,2-dihydroisoquinolin-1-one
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 | 2011-02-26 |
| Detector | ADSC CCD |
| Spacegroup name | C 2 2 21 |
| Unit cell lengths | 90.690, 98.150, 118.000 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 45.350 - 2.200 |
| R-factor | 0.18701 |
| Rwork | 0.184 |
| R-free | 0.23870 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 3kr7 |
| RMSD bond length | 0.013 |
| RMSD bond angle | 1.354 |
| Data reduction software | XDS |
| Data scaling software | XSCALE |
| Phasing software | MOLREP |
| Refinement software | REFMAC (5.5.0109) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 50.000 | 2.260 |
| High resolution limit [Å] | 2.200 | 2.200 |
| Rmerge | 0.100 | 0.590 |
| Number of reflections | 26312 | |
| <I/σ(I)> | 12.85 | 2.27 |
| Completeness [%] | 97.1 | 99.3 |
| Redundancy | 3.8 | 3.7 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 8.5 | 277 | 0.2 M LISO4, 0.1 M TRIS HCL, 22% PEG3350, PH 8.5, VAPOR DIFFUSION, SITTING DROP, TEMPERATURE 277K |
