6DJI
Crystal structure of Tdp1 catalytic domain in complex with compound XZ522
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | APS BEAMLINE 22-BM |
| Synchrotron site | APS |
| Beamline | 22-BM |
| Temperature [K] | 93 |
| Detector technology | CCD |
| Collection date | 2016-11-12 |
| Detector | MARMOSAIC 300 mm CCD |
| Wavelength(s) | 1.0000 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 49.765, 104.986, 194.109 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 36.115 - 1.750 |
| R-factor | 0.1815 |
| Rwork | 0.181 |
| R-free | 0.21170 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 1jy1 |
| RMSD bond length | 0.006 |
| RMSD bond angle | 0.835 |
| 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 | 1.780 |
| High resolution limit [Å] | 1.750 | 1.750 |
| Rmerge | 0.051 | 0.327 |
| Rpim | 0.023 | 0.157 |
| Number of reflections | 105159 | 4888 |
| <I/σ(I)> | 41.7 | 4.9 |
| Completeness [%] | 99.6 | 94.3 |
| Redundancy | 6 | 5.1 |
| CC(1/2) | 0.925 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 7.5 | 292 | 0.1 M 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 |
