6GLE
Crystal structure of hMTH1 in complex with TH scaffold 1 in the presence of acetate
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | SLS BEAMLINE X06DA |
| Synchrotron site | SLS |
| Beamline | X06DA |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2017-07-09 |
| Detector | DECTRIS PILATUS 2M-F |
| Wavelength(s) | 1 |
| Spacegroup name | P 2 21 21 |
| Unit cell lengths | 36.103, 60.564, 66.094 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 44.652 - 1.402 |
| R-factor | 0.1894 |
| Rwork | 0.188 |
| R-free | 0.21510 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 4c9x |
| RMSD bond length | 0.005 |
| RMSD bond angle | 0.820 |
| Data reduction software | XDS |
| Phasing software | PHASER |
| Refinement software | PHENIX |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 50.000 | 1.490 |
| High resolution limit [Å] | 1.400 | 1.400 |
| Rmeas | 0.033 | 0.200 |
| Number of reflections | 54125 | 8671 |
| <I/σ(I)> | 24.64 | 5.72 |
| Completeness [%] | 98.4 | 97.6 |
| Redundancy | 3.23 | 2.77 |
| CC(1/2) | 0.999 | 0.958 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 4.5 | 293 | crystallized in: 23-27% PEG3350, 0.2 M LiSO4, 0.1 M sodium acetate pH 4.5 soaked in: 27% PEG3350, 0.2 M LiSO4, 0.1 M sodium acetate pH 4.5, 20% DMSO, 10 mM compound |
