3DJF
Crystal Structure of Schistosoma mansoni Purine Nucleoside Phosphorylase in a complex with BCX-34
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | LNLS BEAMLINE W01B-MX2 |
| Synchrotron site | LNLS |
| Beamline | W01B-MX2 |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2007-06-27 |
| Detector | MARMOSAIC 225 mm CCD |
| Wavelength(s) | 1.459 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 49.577, 132.953, 121.154 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 27.608 - 2.302 |
| R-factor | 0.204 |
| Rwork | 0.201 |
| R-free | 0.25900 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.008 |
| RMSD bond angle | 1.063 |
| Data reduction software | MOSFLM |
| Data scaling software | SCALA (3.2.19) |
| Phasing software | PHASER |
| Refinement software | PHENIX |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 89.550 | 2.420 |
| High resolution limit [Å] | 2.300 | 2.300 |
| Rmerge | 0.093 | 0.486 |
| Total number of observations | 19998 | |
| Number of reflections | 35710 | |
| <I/σ(I)> | 4.2 | 1.3 |
| Completeness [%] | 99.8 | 100 |
| Redundancy | 3.8 | 3.9 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 4.9 | 279 | 18% PEG 1500, 32mM Sodium acetate pH 4.9, 20% glycerol, VAPOR DIFFUSION, HANGING DROP, temperature 279K |
