8PLL
Thioredoxin glutathione reductase of Schistosoma mansoni fragment screen hit 22.
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | DIAMOND BEAMLINE I04-1 |
Synchrotron site | Diamond |
Beamline | I04-1 |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2018-02-27 |
Detector | DECTRIS EIGER2 XE 9M |
Wavelength(s) | 0.9282 |
Spacegroup name | C 1 2 1 |
Unit cell lengths | 145.180, 103.630, 59.610 |
Unit cell angles | 90.00, 113.08, 90.00 |
Refinement procedure
Resolution | 54.840 - 1.850 |
R-factor | 0.2119 |
Rwork | 0.211 |
R-free | 0.23750 |
Structure solution method | MOLECULAR REPLACEMENT |
RMSD bond length | 0.009 |
RMSD bond angle | 0.936 |
Data reduction software | xia2 |
Data scaling software | xia2 |
Phasing software | DIMPLE |
Refinement software | REFMAC (5.8.0189) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 54.840 | 1.916 |
High resolution limit [Å] | 1.850 | 1.850 |
Number of reflections | 68740 | 6805 |
<I/σ(I)> | 9.11 | |
Completeness [%] | 99.4 | |
Redundancy | 1.9 | |
CC(1/2) | 0.900 | 0.523 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 298 | 0.1 M Calcium chloride dihydrate, 0.1 M Magnesium chloride hexahydrate, 0.1 M PIPES pH 7.0 and 22.5 % v/v PEG Smear Medium |