1JTU
E. coli Thymidylate Synthase in a Complex with dUMP and LY338913, A Polyglutamylated 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 | 1997-03-17 |
| Detector | RIGAKU RAXIS II |
| Wavelength(s) | 1.5418 |
| Spacegroup name | P 63 |
| Unit cell lengths | 127.600, 127.600, 68.000 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 32.500 - 2.200 |
| R-factor | 0.202 |
| Rwork | 0.198 |
| R-free | 0.24100 |
| Structure solution method | FOURIER SYNTHESIS |
| Starting model (for MR) | 2kce |
| RMSD bond length | 0.007 |
| RMSD bond angle | 1.600 |
| Data reduction software | DENZO |
| Data scaling software | SCALEPACK |
| Phasing software | X-PLOR |
| Refinement software | CNS (1.0) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 40.000 | 2.300 |
| High resolution limit [Å] | 2.200 | 2.200 |
| Rmerge | 0.088 | 0.342 |
| Number of reflections | 30601 | |
| <I/σ(I)> | 7.7 | 3.2 |
| Completeness [%] | 95.0 | 84 |
| Redundancy | 4 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 8 | 296 | potassium phosphate, MgCl2, ammonium sulfate, DTT, EDTA, pH 8.0, VAPOR DIFFUSION, HANGING DROP, temperature 296K |
