7N13
Crystal structure of MTH1 in complex with compound 32
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | ESRF BEAMLINE MASSIF-3 |
| Synchrotron site | ESRF |
| Beamline | MASSIF-3 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2017-12-07 |
| Detector | DECTRIS EIGER X 4M |
| Wavelength(s) | 0.9677 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 59.607, 67.835, 79.061 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 51.480 - 1.590 |
| Rwork | 0.212 |
| R-free | 0.25400 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 5anv |
| RMSD bond length | 0.007 |
| RMSD bond angle | 1.371 |
| Data reduction software | DIALS |
| Data scaling software | Aimless |
| Phasing software | PHASER |
| Refinement software | REFMAC (5.8.0267) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 51.480 | 1.630 |
| High resolution limit [Å] | 1.590 | 1.590 |
| Rmerge | 0.170 | |
| Rpim | 0.050 | 0.918 |
| Number of reflections | 43865 | 3200 |
| <I/σ(I)> | 10 | 1.1 |
| Completeness [%] | 100.0 | 100 |
| Redundancy | 13.4 | |
| CC(1/2) | 0.999 | 0.587 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 3.5 | 277 | 23% (w/v) PEG 6k, 200 mM lithium sulfate, 100 mM sodium acetate pH 3.5 |
