3W85
Structure of Trypanosoma cruzi dihydroorotate dehydrogenase in complex with TT2-3-139
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | SPRING-8 BEAMLINE BL32XU |
Synchrotron site | SPring-8 |
Beamline | BL32XU |
Temperature [K] | 77 |
Detector technology | CCD |
Collection date | 2011-12-18 |
Detector | MARMOSAIC 225 mm CCD |
Wavelength(s) | 1.0 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 68.259, 72.060, 129.440 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 46.970 - 2.000 |
R-factor | 0.1567 |
Rwork | 0.154 |
R-free | 0.20200 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 3w83 |
RMSD bond length | 0.020 |
RMSD bond angle | 1.982 |
Data reduction software | DENZO |
Data scaling software | SCALEPACK |
Phasing software | MOLREP |
Refinement software | REFMAC (5.7.0029) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 50.000 | 50.000 | 2.030 |
High resolution limit [Å] | 2.000 | 5.430 | 2.000 |
Rmerge | 0.116 | 0.057 | 0.428 |
Number of reflections | 43249 | ||
<I/σ(I)> | 8.8 | 4.79 | |
Completeness [%] | 99.5 | 97.7 | 100 |
Redundancy | 4.8 | 4.4 | 4.9 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 5.2 | 277 | 0.1M Cacodylate, 13% PEG3350, 0.05M Hexaamminecobalt (III) Chloride, 1mM Oxonate, pH 5.2, VAPOR DIFFUSION, SITTING DROP, temperature 277K |