6GZ9
Crystal structure of a POT family transporter in complex with prodrug valacyclovir
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | ESRF BEAMLINE ID23-2 |
| Synchrotron site | ESRF |
| Beamline | ID23-2 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2017-02-28 |
| Detector | DECTRIS PILATUS3 2M |
| Wavelength(s) | 0.96861 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 60.119, 56.576, 99.172 |
| Unit cell angles | 90.00, 104.66, 90.00 |
Refinement procedure
| Resolution | 58.162 - 3.100 |
| R-factor | 0.2463 |
| Rwork | 0.244 |
| R-free | 0.30550 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 6exs |
| RMSD bond length | 0.009 |
| RMSD bond angle | 1.155 |
| Data reduction software | XDS |
| Data scaling software | Aimless (0.5.27) |
| Phasing software | PHASER |
| Refinement software | PHENIX (1.11.1_2575) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 58.200 | 3.310 |
| High resolution limit [Å] | 3.100 | 3.100 |
| Rmerge | 0.360 | 2.170 |
| Rpim | 0.230 | 0.940 |
| Number of reflections | 11917 | 2145 |
| <I/σ(I)> | 5.6 | |
| Completeness [%] | 99.8 | 99.9 |
| Redundancy | 6.3 | 6.7 |
| CC(1/2) | 0.976 | 0.547 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | LIPIDIC CUBIC PHASE | 5 | 293 | 26-27% (v/v) PEG 200, 220 mM (NH4)2HPO4, and 110 mM sodium citrate (pH 5.0). Ligand: 40mM valacyclovir |
