8UZZ
Structure of TDP1 catalytic domain complexed with compound IB03
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | APS BEAMLINE 22-BM |
Synchrotron site | APS |
Beamline | 22-BM |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2021-12-16 |
Detector | MARMOSAIC 300 mm CCD |
Wavelength(s) | 1.0000 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 49.900, 104.992, 193.486 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 40.853 - 1.930 |
R-factor | 0.1637 |
Rwork | 0.162 |
R-free | 0.20350 |
Structure solution method | MOLECULAR REPLACEMENT |
RMSD bond length | 0.007 |
RMSD bond angle | 0.868 |
Data reduction software | HKL-3000 |
Data scaling software | HKL-3000 |
Phasing software | PHASER |
Refinement software | PHENIX (1.16_3549) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 50.000 | 1.960 |
High resolution limit [Å] | 1.930 | 1.930 |
Rpim | 0.049 | 0.395 |
Number of reflections | 77695 | 3778 |
<I/σ(I)> | 16.6 | |
Completeness [%] | 100.0 | 100 |
Redundancy | 7.4 | 7 |
CC(1/2) | 0.993 | 0.777 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 293 | 0.1 M MOPS/HEPES-Na pH 7.5, 10% (w/v) PEG 8000, 20% (v/v) ethylene glycol, 0.03 M sodium fluoride, 0.03 M sodium bromide, 0.03 M sodium iodide |