6ZXO
Crystal structure of His-tagged human thymidylate synthase (HT-hTS) in complex with FdUMP and Raltitrexed (Tomudex)
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | ESRF BEAMLINE ID23-2 |
| Synchrotron site | ESRF |
| Beamline | ID23-2 |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2011-04-08 |
| Detector | MARMOSAIC 225 mm CCD |
| Wavelength(s) | 0.8726 |
| Spacegroup name | P 1 |
| Unit cell lengths | 61.720, 95.870, 103.840 |
| Unit cell angles | 112.39, 91.47, 109.17 |
Refinement procedure
| Resolution | 47.330 - 2.600 |
| R-factor | 0.1746 |
| Rwork | 0.172 |
| R-free | 0.23170 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 1hvy |
| RMSD bond length | 0.006 |
| RMSD bond angle | 1.611 |
| Data reduction software | iMOSFLM |
| Data scaling software | SCALA |
| Phasing software | MOLREP |
| Refinement software | REFMAC (5.8.0258) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 58.150 | 2.740 |
| High resolution limit [Å] | 2.600 | 2.600 |
| Rmerge | 0.077 | 0.367 |
| Rmeas | 0.110 | 0.518 |
| Rpim | 0.077 | |
| Number of reflections | 60436 | 8757 |
| <I/σ(I)> | 6.5 | 2 |
| Completeness [%] | 96.0 | 95.7 |
| Redundancy | 1.9 | 1.9 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 9 | 297 | 25% (w/v) PEG4000, 30 mM ammonium sulfate and 20 mM beta-mercaptoethanol, 0.1 M TRIS pH 9 |
