4N1U
Structure of human MTH1 in complex with TH588
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | BESSY BEAMLINE 14.1 |
| Synchrotron site | BESSY |
| Beamline | 14.1 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2013-05-28 |
| Detector | DECTRIS PILATUS 2M |
| Wavelength(s) | 0.91841 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 57.658, 66.073, 72.477 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 48.828 - 1.600 |
| R-factor | 0.1814 |
| Rwork | 0.180 |
| R-free | 0.20420 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 3zr1 |
| RMSD bond length | 0.011 |
| RMSD bond angle | 1.578 |
| Data scaling software | SCALA (3.3.20) |
| Refinement software | REFMAC |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 48.828 | 48.828 | 1.680 |
| High resolution limit [Å] | 1.595 | 5.050 | 1.600 |
| Rmerge | 0.025 | 0.645 | |
| Total number of observations | 7896 | 33804 | |
| Number of reflections | 37527 | ||
| <I/σ(I)> | 17.4 | 17.7 | 1.2 |
| Completeness [%] | 99.8 | 99.9 | 98.8 |
| Redundancy | 6.5 | 5.9 | 6.3 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 3.5 | 292 | 22% PEG 6000, 0.1 M Sodium Acetate pH 3.5, 0.2 M Lithium Sulfate, temperature 292K, VAPOR DIFFUSION, SITTING DROP |
