3E0Q
Crystal structure of Schistosoma mansoni purine nucleoside phosphorylase complexed with a novel monocyclic inhibitor
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | SRS BEAMLINE PX14.2 |
| Synchrotron site | SRS |
| Beamline | PX14.2 |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2002-03-27 |
| Detector | ADSC QUANTUM 210 |
| Wavelength(s) | 0.98000 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 47.849, 120.018, 131.399 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 44.320 - 1.900 |
| R-factor | 0.182 |
| Rwork | 0.179 |
| R-free | 0.23600 |
| Structure solution method | FOURIER SYNTHESIS |
| Starting model (for MR) | 1tcv |
| RMSD bond length | 0.012 |
| RMSD bond angle | 1.309 |
| Data reduction software | MOSFLM |
| Data scaling software | SCALA (3.2.19) |
| Phasing software | REFMAC |
| Refinement software | PHENIX |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 44.460 | 44.460 | 2.000 |
| High resolution limit [Å] | 1.900 | 6.010 | 1.900 |
| Rmerge | 0.071 | 0.025 | 0.446 |
| Total number of observations | 4700 | 18428 | |
| Number of reflections | 56943 | ||
| <I/σ(I)> | 9.6 | 1.7 | |
| Completeness [%] | 94.8 | 88.2 | 92.9 |
| Redundancy | 2.6 | 2.6 | 2.3 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 277 | 18-20% PEG 1500, 20% Glycerol, 32mM Sodium acetate, pH 4.9-5.0, VAPOR DIFFUSION, HANGING DROP, temperature 277K |
