5X5Q
Human thymidylate synthase complexed with dUMP and raltitrexed
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | AUSTRALIAN SYNCHROTRON BEAMLINE MX2 |
Synchrotron site | Australian Synchrotron |
Beamline | MX2 |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2014-02-14 |
Detector | ADSC QUANTUM 315r |
Wavelength(s) | 1.0130 |
Spacegroup name | P 43 21 2 |
Unit cell lengths | 107.835, 107.835, 314.951 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 27.177 - 2.790 |
R-factor | 0.2226 |
Rwork | 0.221 |
R-free | 0.26180 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 1i00 |
RMSD bond length | 0.012 |
RMSD bond angle | 1.576 |
Data scaling software | SCALEPACK |
Phasing software | PHASER |
Refinement software | REFMAC (5.8.0155) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 30.000 | 30.000 | 2.900 |
High resolution limit [Å] | 2.800 | 6.020 | 2.800 |
Rmerge | 0.126 | 0.052 | 0.596 |
Rmeas | 0.136 | 0.056 | 0.639 |
Rpim | 0.051 | 0.020 | 0.222 |
Total number of observations | 303589 | ||
Number of reflections | 43961 | ||
<I/σ(I)> | 5.8 | ||
Completeness [%] | 93.0 | 98.5 | 93.8 |
Redundancy | 6.9 | 8.6 | 7.6 |
CC(1/2) | 0.998 | 0.926 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 6.5 | 298 | 100mM sodium calcodylate, pH 6.5, 25% PEG 4000 |