3IJZ
Lactobacillus casei Thymidylate Synthase ternary complex with dUMP and Pthalimidic derivative 15C
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | ESRF BEAMLINE ID23-1 |
Synchrotron site | ESRF |
Beamline | ID23-1 |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2008-10-27 |
Detector | ADSC QUANTUM 315r |
Wavelength(s) | 0.983 |
Spacegroup name | P 61 2 2 |
Unit cell lengths | 77.656, 77.656, 224.969 |
Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
Resolution | 67.250 - 2.210 |
R-factor | 0.20991 |
Rwork | 0.208 |
R-free | 0.25326 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 2tdm |
RMSD bond length | 0.018 |
RMSD bond angle | 1.921 |
Data reduction software | MOSFLM |
Data scaling software | SCALA |
Phasing software | MOLREP |
Refinement software | REFMAC (5.5.0072) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 74.950 | 2.330 |
High resolution limit [Å] | 2.210 | 2.210 |
Rmerge | 0.093 | 0.356 |
Number of reflections | 20713 | |
<I/σ(I)> | 29.6 | 7.1 |
Completeness [%] | 98.2 | 95.3 |
Redundancy | 16.5 | 16.4 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 6.8 | 298 | 10% saturated Ammonium sulfate, 1mM DTT, 20mM Potassium phosphate, pH 6.8, VAPOR DIFFUSION, HANGING DROP, temperature 298.0K |