7NPX
Thioredoxin glutathione reductase from Schistosoma mansoni in complex with 3-(3-Methoxyquinoxalin-2-yl)propanoic acid at 24 hours of soaking
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) | 1.0 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 84.269, 87.933, 185.409 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 39.760 - 2.700 |
| R-factor | 0.2136 |
| Rwork | 0.211 |
| R-free | 0.26070 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 2v6o |
| RMSD bond length | 0.010 |
| RMSD bond angle | 1.697 |
| 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] | 39.760 | 2.820 |
| High resolution limit [Å] | 2.700 | 2.700 |
| Number of reflections | 38527 | 4577 |
| <I/σ(I)> | 13.4 | |
| Completeness [%] | 99.8 | |
| Redundancy | 7.4 | |
| CC(1/2) | 0.998 | 0.787 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 7.2 | 294 | Bis-tris 0.1M PH = 7.0; Peg 3350 20%; KI 0.2 M |
