6ZST
Thioredoxin glutathione reductase from Schistosoma mansoni in complex with 3-(3-methoxyquinoxalin-2-yl)propanoic acid
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | ELETTRA BEAMLINE 5.2R |
| Synchrotron site | ELETTRA |
| Beamline | 5.2R |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2017-07-19 |
| Detector | DECTRIS PILATUS 2M |
| Wavelength(s) | 1 |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 142.741, 102.677, 58.746 |
| Unit cell angles | 90.00, 113.02, 90.00 |
Refinement procedure
| Resolution | 39.930 - 1.700 |
| R-factor | 0.1751 |
| Rwork | 0.174 |
| R-free | 0.20050 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 2v6o |
| RMSD bond length | 0.012 |
| RMSD bond angle | 1.709 |
| Data reduction software | XDS |
| Data scaling software | Aimless |
| Phasing software | PHASER |
| Refinement software | REFMAC (5.8.0258) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 39.930 | 1.730 |
| High resolution limit [Å] | 1.700 | 1.700 |
| Rmerge | 0.076 | 0.545 |
| Number of reflections | 83411 | 4363 |
| <I/σ(I)> | 11.5 | 2.5 |
| Completeness [%] | 97.7 | 96.5 |
| Redundancy | 3.8 | 3.9 |
| CC(1/2) | 0.996 | 0.800 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 7 | 294 | PEG 3350 20%, potassium iodide 0.2M, Bis-Tris 0.1M, DTT 5mM |
