3UA9
Crystal structure of human tankyrase 2 in complex with a selective inhibitor
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | ESRF BEAMLINE ID23-1 |
Synchrotron site | ESRF |
Beamline | ID23-1 |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2011-04-07 |
Detector | ADSC QUANTUM 315r |
Wavelength(s) | 1.07227 |
Spacegroup name | C 2 2 21 |
Unit cell lengths | 92.820, 93.770, 121.830 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 46.410 - 2.150 |
R-factor | 0.20681 |
Rwork | 0.205 |
R-free | 0.23926 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 3kr7 |
RMSD bond length | 0.015 |
RMSD bond angle | 1.456 |
Data reduction software | XDS |
Data scaling software | XSCALE |
Phasing software | MOLREP |
Refinement software | REFMAC (5.5.0102) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 46.410 | 2.210 |
High resolution limit [Å] | 2.150 | 2.150 |
Rmerge | 0.043 | 0.393 |
Number of reflections | 29074 | |
<I/σ(I)> | 16.86 | 2.18 |
Completeness [%] | 99.3 | 96.5 |
Redundancy | 3.3 | 2.2 |
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 26 % PEG3350 , pH 8.5, VAPOR DIFFUSION, SITTING DROP, temperature 277K |