3W7Q
Structure of Trypanosoma cruzi dihydroorotate dehydrogenase in complex with TT2-5-127
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | PHOTON FACTORY BEAMLINE AR-NE3A |
Synchrotron site | Photon Factory |
Beamline | AR-NE3A |
Temperature [K] | 77 |
Detector technology | CCD |
Collection date | 2012-12-01 |
Detector | ADSC QUANTUM 270 |
Wavelength(s) | 1.0 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 68.069, 71.680, 129.618 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 24.680 - 1.830 |
R-factor | 0.1439 |
Rwork | 0.142 |
R-free | 0.17870 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 3w7i |
RMSD bond length | 0.022 |
RMSD bond angle | 2.240 |
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 | 1.860 |
High resolution limit [Å] | 1.830 | 4.970 | 1.830 |
Rmerge | 0.091 | 0.070 | 0.376 |
Number of reflections | 56806 | ||
<I/σ(I)> | 7.8 | 5.58 | |
Completeness [%] | 99.9 | 98.8 | 100 |
Redundancy | 7.1 | 6.7 | 7 |
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 |