6BI9
Crystal Structure of Purine Nucleoside Phosphorylase Isoform 2 from Schistosoma mansoni in complex with 1,2,5-trimethyl-1H-pyrrole-3-carboxylic acid
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 | 2015-07-20 |
Detector | DECTRIS PILATUS 6M |
Wavelength(s) | 0.9282 |
Spacegroup name | P 21 3 |
Unit cell lengths | 100.250, 100.250, 100.250 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 57.879 - 1.590 |
R-factor | 0.1707 |
Rwork | 0.170 |
R-free | 0.19070 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 5cxq |
RMSD bond length | 0.011 |
RMSD bond angle | 1.145 |
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] | 57.880 | 1.630 |
High resolution limit [Å] | 1.590 | 1.590 |
Rmerge | 0.079 | |
Number of reflections | 45287 | 3263 |
<I/σ(I)> | 15.6 | 1.3 |
Completeness [%] | 100.0 | 100 |
Redundancy | 11.7 | 11.6 |
CC(1/2) | 1.000 |
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 |