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 |