7N03
Crystal structure of MTH1 in complex with compound 31
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | ESRF BEAMLINE MASSIF-1 |
| Synchrotron site | ESRF |
| Beamline | MASSIF-1 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2017-07-19 |
| Detector | DECTRIS PILATUS3 2M |
| Wavelength(s) | 0.966 |
| Spacegroup name | P 21 21 2 |
| Unit cell lengths | 59.806, 66.068, 36.585 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 44.338 - 1.130 |
| Rwork | 0.151 |
| R-free | 0.18310 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 5anv |
| RMSD bond length | 0.016 |
| RMSD bond angle | 2.049 |
| Data reduction software | XDS |
| Data scaling software | XDS |
| Phasing software | PHASER |
| Refinement software | REFMAC (5.8.0267) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 44.340 | 1.170 |
| High resolution limit [Å] | 1.130 | 1.130 |
| Rmerge | 0.060 | |
| Rpim | 0.020 | 0.680 |
| Number of reflections | 54483 | 4727 |
| <I/σ(I)> | 17.6 | 1.5 |
| Completeness [%] | 98.9 | 89.1 |
| Redundancy | 12.3 | 9.2 |
| CC(1/2) | 0.999 | 0.604 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 3 | 277 | 29.5% (w/v) PEG 6k, 200 mM lithium sulfate, 100 mM sodium acetate pH 3.0 |
