6B52
Schistosoma haematobium (Blood Fluke) Sulfotransferase/Oxamniquine Complex, Y54F Mutant
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | APS BEAMLINE 24-ID-C |
Synchrotron site | APS |
Beamline | 24-ID-C |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2014-02-05 |
Detector | DECTRIS PILATUS 6M-F |
Wavelength(s) | 0.9789 |
Spacegroup name | C 2 2 21 |
Unit cell lengths | 52.429, 72.551, 140.307 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 70.154 - 1.800 |
R-factor | 0.1896 |
Rwork | 0.186 |
R-free | 0.23300 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 5tiv |
RMSD bond length | 0.008 |
RMSD bond angle | 1.221 |
Data reduction software | XDS |
Data scaling software | XDS |
Phasing software | PHASER |
Refinement software | PHENIX ((1.12_2829: ???)) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 70.150 | 1.900 |
High resolution limit [Å] | 1.800 | 1.800 |
Rpim | 0.021 | 0.166 |
Number of reflections | 25230 | 3611 |
<I/σ(I)> | 20 | 4.5 |
Completeness [%] | 99.9 | 99.9 |
Redundancy | 7 | 6.8 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 295 | 0.06 M (magnesium chloride, calcium chloride), 0.1 M (Tris, Bicine), pH 8.5, 37.5% (MPD, PEG1000, PEG3350) |