6FP4
Thioredoxin glutathione reductase from Schistosoma mansoni in complex with 1,8-Naphthyridine-2-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 | 2017-01-31 |
| Detector | DECTRIS PILATUS 2M |
| Wavelength(s) | 1.0 |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 142.316, 101.584, 58.783 |
| Unit cell angles | 90.00, 112.78, 90.00 |
Refinement procedure
| Resolution | 40.680 - 2.501 |
| R-factor | 0.1971 |
| Rwork | 0.195 |
| R-free | 0.22920 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 2v6o |
| RMSD bond length | 0.004 |
| RMSD bond angle | 0.685 |
| Data reduction software | XDS |
| Data scaling software | Aimless |
| Phasing software | PHASER |
| Refinement software | PHENIX ((1.11.1_2575: ???)) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 40.680 | 2.600 |
| High resolution limit [Å] | 2.500 | 2.500 |
| Rmerge | 0.067 | 0.698 |
| Number of reflections | 26602 | 2937 |
| <I/σ(I)> | 12.4 | 1.8 |
| Completeness [%] | 99.5 | 97.2 |
| Redundancy | 3.7 | 3.6 |
| CC(1/2) | 0.998 | 0.753 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 7 | 294.15 | 20%PEG 3350 0.1M bis-TRIS pH 7.0 0.2M KI 0.005M DTT |
