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 |