1JUJ
Human Thymidylate Synthase Bound to dUMP and LY231514, a Pyrrolo(2,3-d)pyrimidine-based Antifolate
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | ROTATING ANODE |
| Source details | RIGAKU |
| Temperature [K] | 296 |
| Detector technology | IMAGE PLATE |
| Collection date | 1997-07-01 |
| Detector | RIGAKU RAXIS II |
| Wavelength(s) | 1.54178 |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 138.140, 98.140, 111.970 |
| Unit cell angles | 90.00, 110.70, 90.00 |
Refinement procedure
| Resolution | 37.960 - 3.000 |
| R-factor | 0.268 * |
| Rwork | 0.268 |
| R-free | 0.31100 |
| Structure solution method | MIR |
| Starting model (for MR) | thymidylate synthase from Leishmania major |
| RMSD bond length | 0.007 |
| RMSD bond angle | 1.500 |
| Data reduction software | DENZO |
| Data scaling software | SCALEPACK |
| Phasing software | CNS |
| Refinement software | CNS |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 40.000 | 3.090 |
| High resolution limit [Å] | 3.000 | 3.000 |
| Rmerge | 0.145 | 0.430 |
| Total number of observations | 50715 * | |
| Number of reflections | 23396 | |
| <I/σ(I)> | 5.8 | 1.8 |
| Completeness [%] | 84.0 | 78 |
| Redundancy | 2.1 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 6.5 | 296 | PEG-monomethyl ether 5000, sodium cacodylate, ammonium sulfate, KCL, TRIS, EDTA, DTT, pH 6.5, VAPOR DIFFUSION, HANGING DROP, temperature 296K |
Crystallization Reagents in Literatures
| ID | crystal ID | solution | reagent name | concentration (unit) | details |
| 1 | 1 | drop | protein | 5-10 (mg/ml) | |
| 2 | 1 | reservoir | PEG5000 MME | 30 (%(w/v)) | |
| 3 | 1 | reservoir | sodium cacodylate | 0.1 (M) | pH6.5 |
| 4 | 1 | reservoir | ammonium sulfate | 0.2 (M) | |
| 5 | 1 | reservoir | 0.5 (M) |
