6MJ5
Crystal structure of Tdp1 catalytic domain in complex with compound XZ519
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 | 2016-11-21 |
| Detector | RAYONIX MX-300 |
| Wavelength(s) | 1.0 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 50.156, 105.686, 193.984 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 36.420 - 1.853 |
| R-factor | 0.1785 |
| Rwork | 0.177 |
| R-free | 0.21830 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 1jy1 |
| RMSD bond length | 0.006 |
| RMSD bond angle | 0.830 |
| Data reduction software | HKL-3000 |
| Data scaling software | HKL-3000 |
| Phasing software | PHASER |
| Refinement software | PHENIX ((1.11.1_2575: ???)) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 50.000 | 1.880 |
| High resolution limit [Å] | 1.850 | 1.850 |
| Rmeas | 0.113 | 0.873 |
| Rpim | 0.043 | 0.342 |
| Number of reflections | 83875 | 4046 |
| <I/σ(I)> | 25.7 | 2.5 |
| Completeness [%] | 95.0 | 93.8 |
| Redundancy | 6.5 | 6 |
| CC(1/2) | 0.817 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 7.5 | 292 | protein 22 mg/mL 0.1M MOPS/HEPES-Na pH 7.5 10% w/v PEG 8000 20% v/v ethylene glycol 0.03M sodium fluoride 0.03M sodium bromide 0.03M sodium iodide |
