1TCV
Crystal Structure of the Purine Nucleoside Phosphorylase from Schistosoma mansoni in complex with Non-detergent Sulfobetaine 195 and acetate
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | ESRF BEAMLINE ID14-2 |
Synchrotron site | ESRF |
Beamline | ID14-2 |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2001-11-27 |
Detector | ADSC QUANTUM 4 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 48.755, 122.059, 129.761 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 87.710 - 1.750 |
R-factor | 0.18 |
Rwork | 0.179 |
R-free | 0.20127 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | The starting model for molecular replacement was the SmPNP (purine nucleoside phosphorylase from S. mansoni) refined at 2.75 A resolution. |
RMSD bond length | 0.007 |
RMSD bond angle | 1.154 |
Data reduction software | MOSFLM |
Data scaling software | SCALA |
Phasing software | MOLREP |
Refinement software | REFMAC (5.1.24) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 45.500 | 1.840 |
High resolution limit [Å] | 1.750 | 1.750 |
Rmerge | 0.094 | 0.352 |
Number of reflections | 78422 | |
<I/σ(I)> | 2.5 | |
Completeness [%] | 99.3 | 97.1 |
Redundancy | 3.6 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | 5 | 277 | PEG 1500, Glycerol, acetete buffer, Non-detergent sulfobetaine 195, pH 5.0, VAPOR DIFFUSION, HANGING DROP, temperature 277K, pH 5.00 |