4E28
Structure of human thymidylate synthase in inactive conformation with a novel non-peptidic inhibitor
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | ALS BEAMLINE 8.3.1 |
| Synchrotron site | ALS |
| Beamline | 8.3.1 |
| Temperature [K] | 273 |
| Detector technology | CCD |
| Collection date | 2009-03-20 |
| Detector | ADSC QUANTUM 315r |
| Wavelength(s) | 1.11588 |
| Spacegroup name | P 31 2 1 |
| Unit cell lengths | 95.747, 95.747, 82.407 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 29.225 - 2.302 |
| R-factor | 0.1903 |
| Rwork | 0.188 |
| R-free | 0.22890 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 1hvy |
| RMSD bond length | 0.009 |
| RMSD bond angle | 1.246 |
| Data reduction software | DENZO |
| Data scaling software | SCALEPACK |
| Phasing software | PHASER |
| Refinement software | PHENIX (1.7.2_869) |
Data quality characteristics
| Overall | |
| Low resolution limit [Å] | 40.000 |
| High resolution limit [Å] | 2.300 |
| Rmerge | 0.061 |
| Number of reflections | 18949 |
| <I/σ(I)> | 11 |
| Completeness [%] | 96.1 |
| Redundancy | 3.2 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 7 | 273 | 1.4 M ammonium sulfate, 20 uM BME, 0.1 M Tris, pH 7.0, VAPOR DIFFUSION, HANGING DROP, temperature 273K |
