6N0N
Crystal structure of Tdp1 catalytic domain in complex with compound XZ574
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | APS BEAMLINE 22-ID |
| Synchrotron site | APS |
| Beamline | 22-ID |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2017-02-16 |
| Detector | RAYONIX MX300-HS |
| Wavelength(s) | 1.0000 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 49.927, 105.202, 193.743 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 36.979 - 1.477 |
| R-factor | 0.1635 |
| Rwork | 0.163 |
| R-free | 0.17500 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 1jy1 |
| RMSD bond length | 0.007 |
| RMSD bond angle | 0.850 |
| 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 | 1.510 |
| High resolution limit [Å] | 1.477 | 1.477 |
| Rmerge | 0.053 | 0.598 |
| Rmeas | 0.071 | 0.724 |
| Rpim | 0.027 | 0.285 |
| Number of reflections | 171042 | 8405 |
| <I/σ(I)> | 38.3 | 2.2 |
| Completeness [%] | 99.9 | 99.4 |
| Redundancy | 7.2 | 6.2 |
| CC(1/2) | 0.834 |
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 |
