4BU3
Crystal structure of human tankyrase 2 in complex with 2-phenyl-3,4- dihydroquinazolin-4-one
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | MAX II BEAMLINE I911-2 |
Synchrotron site | MAX II |
Beamline | I911-2 |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2012-05-24 |
Detector | MARRESEARCH |
Spacegroup name | C 2 2 21 |
Unit cell lengths | 91.680, 97.690, 118.090 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 29.700 - 2.150 |
R-factor | 0.16889 |
Rwork | 0.166 |
R-free | 0.21701 |
Structure solution method | OTHER |
Starting model (for MR) | NONE |
RMSD bond length | 0.008 |
RMSD bond angle | 1.223 |
Data reduction software | XDS |
Data scaling software | XSCALE |
Refinement software | REFMAC (5.7.0029) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 29.700 | 2.200 |
High resolution limit [Å] | 2.150 | 2.150 |
Rmerge | 0.060 | 0.250 |
Number of reflections | 27154 | |
<I/σ(I)> | 17.66 | 5.27 |
Completeness [%] | 92.8 | 94.3 |
Redundancy | 4.4 | 4.2 |
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, 22% PEG3350, PH 8.5, VAPOR DIFFUSION, SITTING DROP, TEMPERATURE 277K |