4N1T
Structure of human MTH1 in complex with TH287
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 | CCD |
| Collection date | 2012-06-27 |
| Detector | MARRESEARCH |
| Wavelength(s) | 1.0 |
| Spacegroup name | P 21 21 2 |
| Unit cell lengths | 60.378, 66.321, 36.136 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 44.647 - 1.600 |
| R-factor | 0.1769 |
| Rwork | 0.175 |
| R-free | 0.20930 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 3zr1 |
| RMSD bond length | 0.012 |
| RMSD bond angle | 1.530 |
| Data scaling software | SCALA (3.3.20) |
| Refinement software | REFMAC |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 44.647 | 44.647 | 1.690 |
| High resolution limit [Å] | 1.584 | 5.060 | 1.600 |
| Rmerge | 0.029 | 0.415 | |
| Total number of observations | 3031 | 13210 | |
| Number of reflections | 19801 | ||
| <I/σ(I)> | 14.7 | 11 | 1.8 |
| Completeness [%] | 99.9 | 99.8 | 99.4 |
| Redundancy | 4.8 | 4.2 | 4.7 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 3.5 | 292 | 32% PEG 6000, 0.1 M Sodium Acetate pH 3.5, 0.2 M Lithium Sulfate, VAPOR DIFFUSION, SITTING DROP, temperature 292K |
