8PLW
Thioredoxin glutathione reductase of Schistosoma mansoni fragment screen hit 33.
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | DIAMOND BEAMLINE I04-1 |
| Synchrotron site | Diamond |
| Beamline | I04-1 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2018-02-27 |
| Detector | DECTRIS EIGER2 XE 9M |
| Wavelength(s) | 0.92819 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 62.240, 103.440, 134.400 |
| Unit cell angles | 90.00, 91.96, 90.00 |
Refinement procedure
| Resolution | 28.160 - 1.780 |
| R-factor | 0.2248 |
| Rwork | 0.223 |
| R-free | 0.24970 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.009 |
| RMSD bond angle | 0.960 |
| Data reduction software | xia2 |
| Data scaling software | xia2 |
| Phasing software | DIMPLE |
| Refinement software | REFMAC (5.8.0189) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 51.690 | 1.833 |
| High resolution limit [Å] | 1.770 | 1.770 |
| Number of reflections | 162302 | 16125 |
| <I/σ(I)> | 6.18 | |
| Completeness [%] | 98.7 | |
| Redundancy | 1.9 | |
| CC(1/2) | 0.996 | 0.484 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 298 | 0.1 M Calcium chloride dihydrate, 0.1 M Magnesium chloride hexahydrate, 0.1 M PIPES pH 7.0 and 22.5 % v/v PEG Smear Medium |
