2WGR
Combining crystallography and molecular dynamics: The case of Schistosoma mansoni phospholipid glutathione peroxidase
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | BESSY BEAMLINE 14.1 |
| Synchrotron site | BESSY |
| Beamline | 14.1 |
| Temperature [K] | 199 |
| Detector technology | CCD |
| Collection date | 2009-03-05 |
| Detector | MARRESEARCH |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 39.913, 51.170, 90.622 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 90.540 - 1.700 |
| R-factor | 0.18355 |
| Rwork | 0.182 |
| R-free | 0.21112 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 2v1m |
| RMSD bond length | 0.015 |
| RMSD bond angle | 1.406 |
| Data reduction software | MOSFLM |
| Data scaling software | CCP4 (SUITE) |
| Phasing software | MOLREP |
| Refinement software | REFMAC (5.2.0019) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 45.310 | 1.790 |
| High resolution limit [Å] | 1.700 | 1.700 |
| Rmerge | 0.080 | 0.160 |
| Number of reflections | 21068 | |
| <I/σ(I)> | 17.3 | 9.3 |
| Completeness [%] | 99.7 | 100 |
| Redundancy | 5.3 | 5.4 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | 6 | 0.2M NAH2PO4, 0.1M MES, 32% PEG-MME 5000, PH 6.0 |
