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 |