4M7B
Human tankyrase 2 - catalytic Parp domain in complex with an inhibitor UPF1854
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | DIAMOND BEAMLINE I04 |
Synchrotron site | Diamond |
Beamline | I04 |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2013-02-21 |
Detector | ADSC QUANTUM 315r |
Wavelength(s) | 0.979500 |
Spacegroup name | C 2 2 21 |
Unit cell lengths | 91.741, 96.734, 118.606 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 29.020 - 1.950 |
R-factor | 0.17758 |
Rwork | 0.175 |
R-free | 0.22575 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 3kr8 |
RMSD bond length | 0.020 |
RMSD bond angle | 1.970 |
Data reduction software | XDS |
Data scaling software | XSCALE |
Phasing software | MOLREP |
Refinement software | REFMAC (5.7.0032) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 30.000 | 2.000 |
High resolution limit [Å] | 1.950 | 1.950 |
Rmerge | 0.084 | 0.739 |
Number of reflections | 36970 | |
<I/σ(I)> | 15.1 | 3.5 |
Completeness [%] | 95.3 | 98.1 |
Redundancy | 5.1 | 5 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 8 | 277 | 19% PEG3350, 0.2M AmS, 0.1M Tris, pH 8.0, VAPOR DIFFUSION, SITTING DROP, temperature 277K |