8A0T
MTH1 in complex with TH012532
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | DIAMOND BEAMLINE I03 |
| Synchrotron site | Diamond |
| Beamline | I03 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2022-05-15 |
| Detector | DECTRIS PILATUS 6M |
| Wavelength(s) | 0.976 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 59.433, 67.724, 78.914 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 47.470 - 1.900 |
| R-factor | 0.21366 |
| Rwork | 0.212 |
| R-free | 0.25265 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 3zr0 |
| RMSD bond length | 0.007 |
| RMSD bond angle | 1.273 |
| Data reduction software | DIALS |
| Data scaling software | Aimless |
| Phasing software | PHASER |
| Refinement software | REFMAC (5.8.0135) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 47.470 | 1.940 |
| High resolution limit [Å] | 1.900 | 1.900 |
| Number of reflections | 25788 | 1610 |
| <I/σ(I)> | 10 | |
| Completeness [%] | 100.0 | |
| Redundancy | 12.8 | |
| CC(1/2) | 0.999 | 0.688 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 292 | 30 % PEG6000, 0.1 M sodium acetate trihydrate pH 3.5, 0.2 M lithium sulphate |
