6JVO
Crystal structure of human MTH1 in complex with compound MI1022
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | NSRRC BEAMLINE BL13B1 |
| Synchrotron site | NSRRC |
| Beamline | BL13B1 |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2018-10-02 |
| Detector | RAYONIX MX300HE |
| Wavelength(s) | 1 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 58.978, 68.185, 78.901 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 25.795 - 1.902 |
| R-factor | 0.195 |
| Rwork | 0.190 |
| R-free | 0.24800 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 3zr1 |
| RMSD bond length | 0.007 |
| RMSD bond angle | 0.946 |
| Data reduction software | HKL-2000 |
| Data scaling software | HKL-2000 |
| Phasing software | PHENIX |
| Refinement software | PHENIX (1.10.1_2155) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 30.000 | 30.000 | 1.970 |
| High resolution limit [Å] | 1.900 | 4.090 | 1.900 |
| Rmerge | 0.062 | 0.039 | 0.289 |
| Rmeas | 0.071 | 0.045 | 0.329 |
| Rpim | 0.034 | 0.022 | 0.155 |
| Total number of observations | 112714 | ||
| Number of reflections | 25591 | 2721 | 2523 |
| <I/σ(I)> | 16.2 | ||
| Completeness [%] | 99.8 | 99.1 | 99.8 |
| Redundancy | 4.4 | 4.1 | 4.3 |
| CC(1/2) | 0.997 | 0.945 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | EVAPORATION | 3.75 | 298 | 30% PEG 6000, 200 mM Lithium sulphate, 100 mM Sodium acetate pH 3.75 |
