3E9R
Crystal structure of purine nucleoside phosphorylase from Schistosoma mansoni in complex with adenine
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 | 2007-11-07 |
| Detector | MARMOSAIC 225 mm CCD |
| Wavelength(s) | 1.20000 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 48.989, 119.995, 130.982 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 41.029 - 1.850 |
| R-factor | 0.164 |
| Rwork | 0.162 |
| R-free | 0.20100 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 1td1 |
| RMSD bond length | 0.012 |
| RMSD bond angle | 1.111 |
| Data reduction software | MOSFLM |
| Data scaling software | SCALA (3.2.25) |
| Phasing software | MOLREP |
| Refinement software | PHENIX |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 45.880 | 45.880 | 1.950 |
| High resolution limit [Å] | 1.850 | 5.850 | 1.850 |
| Rmerge | 0.078 | 0.049 | 0.365 |
| Total number of observations | 9029 | 37811 | |
| Number of reflections | 66688 | ||
| <I/σ(I)> | 11.3 | 2 | |
| Completeness [%] | 99.7 | 98.1 | 99.3 |
| Redundancy | 4.1 | 3.9 | 3.9 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION | 277 | 18-20% PEG 1500, 20% Glycerol, 32mM Sodium acetate, VAPOR DIFFUSION, temperature 277K |
