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 |