6N0O
Crystal structure of Tdp1 catalytic domain in complex with compound XZ523
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 | 2016-11-21 |
Detector | MARMOSAIC 225 mm CCD |
Wavelength(s) | 1.0000 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 49.767, 105.153, 194.212 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 35.670 - 1.943 |
R-factor | 0.1806 |
Rwork | 0.179 |
R-free | 0.22270 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 1jy1 |
RMSD bond length | 0.007 |
RMSD bond angle | 0.861 |
Data reduction software | HKL-3000 |
Data scaling software | HKL-3000 |
Phasing software | PHASER |
Refinement software | PHENIX ((1.14_3260: ???)) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 50.000 | 1.980 |
High resolution limit [Å] | 1.943 | 1.943 |
Rmerge | 0.068 | 0.525 |
Rmeas | 0.105 | 0.645 |
Rpim | 0.048 | 0.300 |
Number of reflections | 72905 | 3539 |
<I/σ(I)> | 16.7 | 2.4 |
Completeness [%] | 95.9 | 94.4 |
Redundancy | 4.2 | 4.1 |
CC(1/2) | 0.775 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 7.5 | 291 | 0.1M 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 |