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 |