5X67
Human thymidylate synthase in complex with dUMP and nolatrexed
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 41 2 2 |
| Unit cell lengths | 108.290, 108.290, 106.034 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 48.220 - 2.130 |
| R-factor | 0.156 |
| Rwork | 0.153 |
| R-free | 0.20650 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 1i00 |
| RMSD bond length | 0.018 |
| RMSD bond angle | 1.874 |
| Data reduction software | XDS |
| Data scaling software | Aimless (0.2.14) |
| Phasing software | PHASER |
| Refinement software | REFMAC (5.8.0155) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 48.220 | 48.220 | 2.200 |
| High resolution limit [Å] | 2.130 | 9.060 | 2.130 |
| Rmerge | 0.177 | 0.042 | 0.867 |
| Rmeas | 0.183 | 0.043 | 0.897 |
| Rpim | 0.046 | 0.012 | 0.228 |
| Total number of observations | 560607 | 6908 | 40847 |
| Number of reflections | 35533 | ||
| <I/σ(I)> | 15.5 | 37.2 | 4.3 |
| Completeness [%] | 99.5 | 99.1 | 94.4 |
| Redundancy | 15.8 | 12.4 | 15 |
| CC(1/2) | 0.998 | 0.999 | 0.873 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 298 | 100mM sodium calcodylate, pH 6.5, 25% PEG 4000 |
