6F22
Complex between MTH1 and compound 29 (a 4-amino-2,7-diazaindole derivative)
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | ESRF BEAMLINE ID29 |
| Synchrotron site | ESRF |
| Beamline | ID29 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2015-06-25 |
| Detector | DECTRIS PILATUS 6M |
| Wavelength(s) | 0.97295 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 59.466, 66.626, 83.076 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 51.980 - 1.550 |
| R-factor | 0.17118 |
| Rwork | 0.169 |
| R-free | 0.20546 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 5nhy |
| RMSD bond length | 0.008 |
| RMSD bond angle | 1.359 |
| Data reduction software | XDS |
| Data scaling software | Aimless |
| Phasing software | PHASER |
| Refinement software | REFMAC (5.8.0158) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 51.980 | 1.580 |
| High resolution limit [Å] | 1.550 | 1.550 |
| Rmerge | 0.069 | 0.904 |
| Rmeas | 0.079 | 1.028 |
| Rpim | 0.037 | 0.481 |
| Number of reflections | 48090 | 2321 |
| <I/σ(I)> | 12.8 | 1.8 |
| Completeness [%] | 99.1 | 98.9 |
| Redundancy | 4.4 | |
| CC(1/2) | 0.998 | 0.555 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 277 | 22% PEG4K, 0.24M AmSO4, 12.5% glycerol |
