6B54
Schistosoma haematobium (Blood Fluke) Sulfotransferase/Oxamniquine Complex, S166T Mutant
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | APS BEAMLINE 24-ID-E |
Synchrotron site | APS |
Beamline | 24-ID-E |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2014-08-06 |
Detector | ADSC QUANTUM 315 |
Wavelength(s) | 0.97918 |
Spacegroup name | C 2 2 21 |
Unit cell lengths | 52.307, 73.142, 138.871 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 69.436 - 1.800 |
R-factor | 0.1902 |
Rwork | 0.187 |
R-free | 0.22930 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 5tiv |
RMSD bond length | 0.011 |
RMSD bond angle | 1.312 |
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] | 138.870 | 1.900 |
High resolution limit [Å] | 1.800 | 1.800 |
Rpim | 0.040 | 0.460 |
Number of reflections | 25124 | 3586 |
<I/σ(I)> | 17.5 | 2 |
Completeness [%] | 99.9 | 100 |
Redundancy | 7.1 | 7.2 |
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) |