2WP6
Trypanosoma brucei trypanothione reductase in complex with 3,4- dihydroquinazoline inhibitor (DDD00071494)
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 | 2008-02-25 |
| Detector | ADSC CCD |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 101.650, 63.210, 170.500 |
| Unit cell angles | 90.00, 97.82, 90.00 |
Refinement procedure
| Resolution | 46.773 - 2.500 |
| R-factor | 0.167 |
| Rwork | 0.163 |
| R-free | 0.23610 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 2woi |
| RMSD bond length | 0.017 |
| RMSD bond angle | 1.682 |
| 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] | 46.800 | 2.560 |
| High resolution limit [Å] | 2.500 | 2.500 |
| Rmerge | 0.140 | 0.430 |
| Number of reflections | 74819 | |
| <I/σ(I)> | 9.4 | 3.15 |
| Completeness [%] | 96.7 | 91.4 |
| Redundancy | 4.3 | 4.5 |
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 |
