5J42
Crystal structure of m2hTDP2-CAT in complex with a small molecule inhibitor
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | DIAMOND BEAMLINE I04 |
| Synchrotron site | Diamond |
| Beamline | I04 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2014-01-23 |
| Detector | DECTRIS PILATUS 6M-F |
| Wavelength(s) | 0.9795 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 61.054, 42.872, 109.054 |
| Unit cell angles | 90.00, 94.05, 90.00 |
Refinement procedure
| Resolution | 42.070 - 1.700 |
| R-factor | 0.1622 |
| Rwork | 0.160 |
| R-free | 0.19690 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 4gyz |
| RMSD bond length | 0.020 |
| RMSD bond angle | 1.654 |
| Data reduction software | XDS |
| Data scaling software | Aimless |
| Phasing software | PHASER |
| Refinement software | PHENIX ((1.10.1_2155: ???)) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 42.070 | 1.730 |
| High resolution limit [Å] | 1.700 | 1.700 |
| Rmerge | 0.043 | 0.810 |
| Number of reflections | 112934 | |
| <I/σ(I)> | 16.3 | 1 |
| Completeness [%] | 99.2 | 98.9 |
| Redundancy | 3.1 | 3.2 |
| CC(1/2) | 1.000 | 0.600 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 293 | 0.1M Bis-Tris propane pH 6.5, 0.2 M sodium tartrate, 20% w/v PEG3350, 0.3% v/v DMSO |
