3C06
Lactobacillus CASEI Thymidylate Synthase Ternary Complex With DUMP and the Phtalimidic Derivative 14C in Multiple Binding Modes-Mode 1
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | ESRF BEAMLINE ID14-1 |
| Synchrotron site | ESRF |
| Beamline | ID14-1 |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2005-04-24 |
| Detector | ADSC QUANTUM 4 |
| Wavelength(s) | 0.930 |
| Spacegroup name | P 61 2 2 |
| Unit cell lengths | 76.573, 76.573, 212.931 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 38.290 - 2.600 |
| R-factor | 0.22212 |
| Rwork | 0.219 |
| R-free | 0.29179 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 1lca |
| RMSD bond length | 0.018 |
| RMSD bond angle | 2.115 |
| Data reduction software | MOSFLM |
| Data scaling software | SCALA |
| Phasing software | MOLREP |
| Refinement software | REFMAC (5.2.0019) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 38.290 | 2.740 |
| High resolution limit [Å] | 2.600 | 2.600 |
| Rmerge | 0.100 | 0.434 |
| Number of reflections | 11884 | |
| <I/σ(I)> | 6.4 | 1.7 |
| Completeness [%] | 98.6 | 99.6 |
| Redundancy | 8.4 | 9 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 7.4 | 293 | 4mg/mL LcTS, 1mM EDTA, 40mM dUMP, 20mM TRIS HCl, 100mM ammonium phosphate, 5% PEG 400 (v/v), 10-12% ligand solution in DMSO, pH 7.4, VAPOR DIFFUSION, SITTING DROP, temperature 293K |
