4L0I
Tankyrase 2 catalytic domain in complex with ethyl 4-(4-oxo-4H-chromen-2-yl)benzoate
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 | 93.190, 97.440, 117.570 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 29.680 - 2.300 |
R-factor | 0.17165 |
Rwork | 0.169 |
R-free | 0.21700 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 3u9h |
RMSD bond length | 0.012 |
RMSD bond angle | 1.514 |
Data scaling software | XSCALE |
Phasing software | MOLREP |
Refinement software | REFMAC (5.7.0029) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 29.680 | 2.360 |
High resolution limit [Å] | 2.300 | 2.300 |
Rmerge | 0.137 | 0.542 |
Number of reflections | 23950 | |
<I/σ(I)> | 7.33 | 1.92 |
Completeness [%] | 98.7 | 89.7 |
Redundancy | 3.56 | 2.73 |
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 |