5IN2
Crystal structure of extra cellular Cu/Zn Superoxide Dismutase from Onchocerca volvulus at 1.5 Angstrom; Insight into novel binding site and new inhibitors
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | PETRA III, EMBL c/o DESY BEAMLINE P13 (MX1) |
| Synchrotron site | PETRA III, EMBL c/o DESY |
| Beamline | P13 (MX1) |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2015-06-23 |
| Detector | PSI PILATUS 6M |
| Wavelength(s) | 1.033 |
| Spacegroup name | P 31 2 1 |
| Unit cell lengths | 58.410, 58.410, 77.630 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 25.292 - 1.550 |
| R-factor | 0.1607 |
| Rwork | 0.160 |
| R-free | 0.18100 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 3kbe |
| RMSD bond length | 0.009 |
| RMSD bond angle | 1.240 |
| Data reduction software | XDS |
| Data scaling software | SCALA |
| Phasing software | PHENIX |
| Refinement software | PHENIX (1.8.4_1496) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 25.292 | |
| High resolution limit [Å] | 1.550 | 1.550 |
| Rmerge | 0.075 | 0.420 |
| Number of reflections | 22806 | |
| <I/σ(I)> | 14.1 | |
| Completeness [%] | 100.0 | |
| Redundancy | 8.7 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 293 | 10 % w/v PEG 20 000, 20 % v/v PEG MME 550, 0.03 M of each ethylene glycol and 0.1 M MOPS/HEPES-Na pH 7.5 |
