3EPX
Crystal structure of Trypanosoma vivax nucleoside hydrolase in complex with the inhibitor (2R,3R,4S)-2-(hydroxymethyl)-1-(quinolin-8-ylmethyl)pyrrolidin-3,4-diol
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | EMBL/DESY, HAMBURG BEAMLINE X11 |
| Synchrotron site | EMBL/DESY, HAMBURG |
| Beamline | X11 |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2007-04-18 |
| Detector | MAR CCD 165 mm |
| Wavelength(s) | 0.8152 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 54.422, 74.198, 73.553 |
| Unit cell angles | 90.00, 98.36, 90.00 |
Refinement procedure
| Resolution | 23.330 - 1.850 |
| R-factor | 0.16 |
| Rwork | 0.160 |
| R-free | 0.21000 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 1HOZ (with flexible parts removed) |
| RMSD bond length | 0.009 |
| RMSD bond angle | 1.184 |
| Data reduction software | DENZO |
| Data scaling software | SCALEPACK |
| Phasing software | PHASER |
| Refinement software | REFMAC (5.1) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 72.740 | 1.920 |
| High resolution limit [Å] | 1.850 | 1.850 |
| Rmerge | 0.107 | 0.510 |
| Number of reflections | 49440 | |
| <I/σ(I)> | 15.41 | 3.1 |
| Redundancy | 5.8 | 5.8 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 5.5 | 293 | 2.1 M ammonium sulfate, 0.1 M Bis-tris, pH 5.5, VAPOR DIFFUSION, HANGING DROP, temperature 293K |
