6B71
Crystal Structure of Purine Nucleoside Phosphorylase Isoform 2 from Schistosoma mansoni in complex with3-(4-chlorophenyl)-5H,6H-imidazo[2,1-b][1,3]thiazole
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | DIAMOND BEAMLINE I04-1 |
| Synchrotron site | Diamond |
| Beamline | I04-1 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2015-07-16 |
| Detector | DECTRIS PILATUS 6M |
| Wavelength(s) | 0.9282 |
| Spacegroup name | P 21 3 |
| Unit cell lengths | 99.970, 99.970, 99.970 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 57.718 - 1.520 |
| R-factor | 0.1716 |
| Rwork | 0.171 |
| R-free | 0.19320 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 5cxq |
| RMSD bond length | 0.011 |
| RMSD bond angle | 1.161 |
| Data reduction software | xia2 |
| Data scaling software | XDS |
| Phasing software | PHENIX |
| Refinement software | PHENIX (1.10_2155) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 57.720 | 1.560 |
| High resolution limit [Å] | 1.520 | 1.520 |
| Rmerge | 0.068 | |
| Number of reflections | 51320 | 3727 |
| <I/σ(I)> | 17.6 | 1.5 |
| Completeness [%] | 100.0 | 100 |
| Redundancy | 11.5 | 10.1 |
| CC(1/2) | 1.000 | 0.600 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 6.5 | 293.15 | 0.2 M Ammonium Acetate , 0.1 M Bis-Tris, PEG 3350 |
