4UVX
Crystal structure of human tankyrase 2 in complex with 3-(4- chlorophenyl)-5-fluoro-1,2-dihydroisoquinolin-1-one
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | DIAMOND BEAMLINE I03 |
Synchrotron site | Diamond |
Beamline | I03 |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2013-10-20 |
Detector | DECTRIS PILATUS 6M |
Spacegroup name | C 2 2 21 |
Unit cell lengths | 90.580, 98.510, 118.500 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 29.870 - 1.950 |
R-factor | 0.17138 |
Rwork | 0.169 |
R-free | 0.21121 |
Structure solution method | MOLECULAR REPLACEMENT |
RMSD bond length | 0.011 |
RMSD bond angle | 1.379 |
Data reduction software | XDS |
Data scaling software | XSCALE |
Refinement software | REFMAC (5.7.0029) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 30.000 | 2.000 |
High resolution limit [Å] | 1.950 | 1.950 |
Rmerge | 0.080 | 0.790 |
Number of reflections | 38927 | |
<I/σ(I)> | 13.6 | 2.27 |
Completeness [%] | 99.9 | 100 |
Redundancy | 6.6 | 6.6 |
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 |