6US3
MTH1 in complex with compound 4
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | ALS BEAMLINE 5.0.1 |
| Synchrotron site | ALS |
| Beamline | 5.0.1 |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2014-09-04 |
| Detector | ADSC QUANTUM 315r |
| Wavelength(s) | 0.97741 |
| Spacegroup name | P 2 21 21 |
| Unit cell lengths | 36.333, 59.868, 66.523 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 44.500 - 1.470 |
| R-factor | 0.189437603238 |
| Rwork | 0.187 |
| R-free | 0.22222 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 3zr0 |
| RMSD bond length | 0.008 |
| RMSD bond angle | 1.191 |
| Data reduction software | HKL-2000 |
| Data scaling software | HKL-2000 |
| Phasing software | PHENIX |
| Refinement software | PHENIX (1.9_1692) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 50.000 | 1.500 |
| High resolution limit [Å] | 1.470 | 1.470 |
| Rmerge | 0.053 | 0.514 |
| Number of reflections | 25250 | 1256 |
| <I/σ(I)> | 23.8 | |
| Completeness [%] | 99.4 | |
| Redundancy | 4.9 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 293 | 30% PEG 6000, 0.1M sodium acetate pH 4.0, 0.2M lithium sulfate |
