6GLI
Crystal structure of hMTH1 F27A 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 | 2017-09-21 |
| Detector | DECTRIS PILATUS 2M-F |
| Wavelength(s) | 1 |
| Spacegroup name | P 2 21 21 |
| Unit cell lengths | 36.246, 60.275, 66.208 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 44.571 - 1.600 |
| R-factor | 0.2067 |
| Rwork | 0.202 |
| R-free | 0.25310 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 4c9x |
| RMSD bond length | 0.006 |
| RMSD bond angle | 0.834 |
| Data reduction software | XDS |
| Phasing software | PHASER |
| Refinement software | PHENIX |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 50.000 | 1.700 |
| High resolution limit [Å] | 1.600 | 1.600 |
| Rmeas | 0.020 | 0.082 |
| Number of reflections | 32687 | 5581 |
| <I/σ(I)> | 32.21 | 9.1 |
| Completeness [%] | 88.4 | 93.4 |
| Redundancy | 1.88 | 1.73 |
| CC(1/2) | 1.000 | 0.991 |
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 |
