5TIY
Schistosoma haematobium (Blood Fluke) Sulfotransferase/S-oxamniquine Complex
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | ROTATING ANODE |
| Source details | RIGAKU MICROMAX-007 HF |
| Temperature [K] | 100 |
| Detector technology | IMAGE PLATE |
| Collection date | 2015-09-15 |
| Detector | RIGAKU RAXIS HTC |
| Wavelength(s) | 1.54178 |
| Spacegroup name | C 2 2 21 |
| Unit cell lengths | 52.535, 73.394, 139.018 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 40.835 - 1.760 |
| R-factor | 0.17 |
| Rwork | 0.167 |
| R-free | 0.21360 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 5tiv |
| RMSD bond length | 0.004 |
| RMSD bond angle | 0.690 |
| Data reduction software | XDS |
| Data scaling software | XDS |
| Phasing software | PHASER |
| Refinement software | PHENIX ((1.10_2155: ???)) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 46.340 | 1.860 |
| High resolution limit [Å] | 1.760 | 1.760 |
| Rmerge | 0.714 | |
| Number of reflections | 26953 | |
| <I/σ(I)> | 15.5 | 2 |
| Completeness [%] | 99.6 | 100 |
| Redundancy | 4.6 | 4.6 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 8.5 | 295 | 0.06 M (magnesium chloride; calcium chloride), 0.1 M (Tris; bicine) pH 8.5, 37.5% (MPD; PEG 1000; PEG 3350) |
