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 |