4IVR
Crystal structure of thymidine kinase from herpes simplex virus type 1 in complex with IN52/10
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | SLS BEAMLINE X06DA |
| Synchrotron site | SLS |
| Beamline | X06DA |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2012-02-11 |
| Detector | DECTRIS PILATUS 2M-F |
| Wavelength(s) | 1.0 |
| Spacegroup name | C 2 2 21 |
| Unit cell lengths | 113.042, 115.127, 108.075 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 40.330 - 2.400 |
| R-factor | 0.1992 |
| Rwork | 0.196 |
| R-free | 0.25660 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 3f0t |
| RMSD bond length | 0.007 |
| RMSD bond angle | 1.108 |
| Data reduction software | MOSFLM |
| Data scaling software | SCALA |
| Phasing software | PHASER |
| Refinement software | PHENIX ((phenix.refine: 1.8.1_1168)) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 40.330 | 2.530 |
| High resolution limit [Å] | 2.400 | 2.400 |
| Rmerge | 0.130 | 0.346 |
| Number of reflections | 27904 | |
| <I/σ(I)> | 12 | 5.6 |
| Completeness [%] | 99.9 | 99.9 |
| Redundancy | 10.5 | 11.7 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 7.5 | 296 | 0.9-1.2 M lithium sulfate, 1 mM DTT, 0.1 M HEPES, pH 7.5-8.0, VAPOR DIFFUSION, HANGING DROP, temperature 296K |
