5X66
Human thymidylate synthase in complex with dUMP and methotrexate
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | AUSTRALIAN SYNCHROTRON BEAMLINE MX1 |
| Synchrotron site | Australian Synchrotron |
| Beamline | MX1 |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2013-06-27 |
| Detector | ADSC QUANTUM 210r |
| Wavelength(s) | 0.9537 |
| Spacegroup name | P 43 21 2 |
| Unit cell lengths | 109.198, 109.198, 317.125 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 25.178 - 1.990 |
| R-factor | 0.2027 |
| Rwork | 0.201 |
| R-free | 0.23790 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 1i00 |
| RMSD bond length | 0.016 |
| RMSD bond angle | 1.872 |
| 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 | 2.070 |
| High resolution limit [Å] | 2.000 | 4.310 | 2.000 |
| Rmerge | 0.093 | 0.062 | 0.445 |
| Total number of observations | 642721 | ||
| Number of reflections | 119969 | ||
| <I/σ(I)> | 8 | ||
| Completeness [%] | 91.6 | 92.7 | 86.8 |
| Redundancy | 5.4 | 8.6 | 5.9 |
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 |
