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 |