2WPF
Trypanosoma brucei trypanothione reductase in complex with 3,4- dihydroquinazoline inhibitor (DDD00085762)
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | ROTATING ANODE |
| Source details | RIGAKU MICROMAX-007 |
| Temperature [K] | 100 |
| Detector technology | IMAGE PLATE |
| Collection date | 2008-04-09 |
| Detector | RIGAKU RAXIS IV |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 99.820, 62.760, 167.440 |
| Unit cell angles | 90.00, 98.13, 90.00 |
Refinement procedure
| Resolution | 19.888 - 1.900 |
| R-factor | 0.188 |
| Rwork | 0.185 |
| R-free | 0.24670 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 2woi |
| RMSD bond length | 0.022 |
| RMSD bond angle | 1.963 |
| 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] | 19.900 | 1.950 |
| High resolution limit [Å] | 1.900 | 1.900 |
| Rmerge | 0.110 | 0.330 |
| Number of reflections | 160960 | |
| <I/σ(I)> | 9.7 | 3 |
| Completeness [%] | 99.1 | 95.1 |
| Redundancy | 3.9 | 3.6 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | 8 | 15MG/ML PROTEIN IN 25MM HEPES PH 7.5, 50MM NABR EQUILIBRATED AGAINST 24% MPD, 10% PEG 3350, 40MM IMIDAZOLE PH 8.0 |
