6N17
Crystal structure of Tdp1 catalytic domain in complex with compound XZ577
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 | 2017-02-17 |
| Detector | RAYONIX MX300-HS |
| Wavelength(s) | 1.0000 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 50.049, 105.411, 194.093 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 35.698 - 1.639 |
| R-factor | 0.1842 |
| Rwork | 0.184 |
| R-free | 0.21120 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 1jy1 |
| RMSD bond length | 0.006 |
| RMSD bond angle | 0.844 |
| 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 | 1.670 |
| High resolution limit [Å] | 1.639 | 1.639 |
| Rmerge | 0.056 | 0.672 |
| Rmeas | 0.083 | 0.799 |
| Rpim | 0.031 | 0.315 |
| Number of reflections | 126665 | 6333 |
| <I/σ(I)> | 29 | 2 |
| Completeness [%] | 100.0 | 100 |
| Redundancy | 6.9 | 6.3 |
| CC(1/2) | 0.815 |
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 |
