6US2
MTH1 in complex with compound 5
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | ROTATING ANODE |
| Source details | RIGAKU MICROMAX-007 |
| Temperature [K] | 100 |
| Detector technology | IMAGE PLATE |
| Collection date | 2014-08-28 |
| Detector | RIGAKU RAXIS IV++ |
| Wavelength(s) | 1.54178 |
| Spacegroup name | P 2 21 21 |
| Unit cell lengths | 36.315, 59.953, 66.672 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 31.891 - 1.800 |
| R-factor | 0.181741061345 |
| Rwork | 0.176 |
| R-free | 0.23442 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 3zr0 |
| RMSD bond length | 0.008 |
| RMSD bond angle | 1.181 |
| 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 | 1.830 |
| High resolution limit [Å] | 1.800 | 1.800 |
| Rmerge | 0.084 | 0.508 |
| Number of reflections | 14073 | 643 |
| <I/σ(I)> | 15.6 | |
| Completeness [%] | 99.9 | |
| Redundancy | 3.7 |
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 |
