7B02
Thioredoxin glutathione reductase from Schistosoma mansoni in complex with 4-Hydroxy-7-methyl-1,8-naphthyridine-3-carboxylic 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 | 2017-06-01 |
| Detector | DECTRIS PILATUS 2M |
| Wavelength(s) | 1 |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 142.834, 102.439, 58.924 |
| Unit cell angles | 90.00, 112.81, 90.00 |
Refinement procedure
| Resolution | 39.930 - 1.450 |
| R-factor | 0.1405 |
| Rwork | 0.139 |
| R-free | 0.17340 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 2v6o |
| RMSD bond length | 0.017 |
| RMSD bond angle | 2.008 |
| Data reduction software | XDS |
| Data scaling software | Aimless |
| Phasing software | PHASER |
| Refinement software | REFMAC (5.8.0267) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 39.930 | 1.470 |
| High resolution limit [Å] | 1.450 | 1.450 |
| Rmerge | 0.053 | 0.483 |
| Number of reflections | 135935 | 5849 |
| <I/σ(I)> | 9.2 | 1.9 |
| Completeness [%] | 98.6 | 86.1 |
| Redundancy | 3.6 | |
| CC(1/2) | 0.998 | 0.630 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 7 | 294 | 20% PEG 3350, 0,2M potassium iodide, 0,1M Bis-TRIS, 5mM DTT |
