2WP5
Trypanosoma brucei trypanothione reductase in complex with 3,4- dihydroquinazoline inhibitor (DDD00065414)
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | ESRF BEAMLINE ID14-4 |
| Synchrotron site | ESRF |
| Beamline | ID14-4 |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2007-12-16 |
| Detector | ADSC CCD |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 100.940, 63.300, 169.410 |
| Unit cell angles | 90.00, 98.09, 90.00 |
Refinement procedure
| Resolution | 46.711 - 2.800 |
| R-factor | 0.167 |
| Rwork | 0.164 |
| R-free | 0.21930 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 2woi |
| RMSD bond length | 0.017 |
| RMSD bond angle | 1.795 |
| Data reduction software | XDS |
| Data scaling software | XSCALE |
| Phasing software | MOLREP |
| Refinement software | REFMAC (5.5.0088) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 46.700 | 2.870 |
| High resolution limit [Å] | 2.800 | 2.800 |
| Rmerge | 0.130 | 0.330 |
| Number of reflections | 44043 | |
| <I/σ(I)> | 10.8 | 4.37 |
| Completeness [%] | 80.5 | 79.9 |
| Redundancy | 2.5 | 2.4 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | 8 | 15MG/ML PROTEIN IN 25MM HEPES PH 7.5 AND 50MM NABR EQUILIBRATED AGAINST 24% MPD, 10% PEG3350 AND 40MM IMIDAZOLE PH 8.0 |
