4L2K
Tankyrase 2 in complex with 2-(1,3-benzodioxol-5-yl)-4H-chromen-4-one
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | DIAMOND BEAMLINE I04-1 |
Synchrotron site | Diamond |
Beamline | I04-1 |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2013-02-09 |
Detector | Pilatus 2M |
Wavelength(s) | 0.920 |
Spacegroup name | C 2 2 21 |
Unit cell lengths | 92.470, 97.780, 117.740 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 29.740 - 2.100 |
R-factor | 0.17907 |
Rwork | 0.177 |
R-free | 0.22126 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 3u9h |
RMSD bond length | 0.012 |
RMSD bond angle | 1.529 |
Data reduction software | XDS |
Data scaling software | XSCALE |
Phasing software | MOLREP |
Refinement software | REFMAC (5.7.0029) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 29.740 | 2.150 |
High resolution limit [Å] | 2.100 | 2.100 |
Rmerge | 0.122 | 0.860 |
Number of reflections | 31216 | |
<I/σ(I)> | 12.98 | 2.02 |
Completeness [%] | 98.8 | 92.1 |
Redundancy | 6.62 | 6.17 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 8.5 | 277 | 0.2 M Li2SO4, 0.1 M Tris HCl 24 % PEG3350 , pH 8.5, VAPOR DIFFUSION, SITTING DROP, temperature 277K |