4JBY
Crystal structure of thymidine kinase from Herpes simplex virus type 1 in complex with F-SK78
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 | 2011-10-10 |
Detector | DECTRIS PILATUS 2M-F |
Wavelength(s) | 1.0 |
Spacegroup name | C 2 2 21 |
Unit cell lengths | 113.166, 116.569, 108.309 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 27.077 - 2.000 |
R-factor | 0.1773 |
Rwork | 0.175 |
R-free | 0.21830 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 3f0t |
RMSD bond length | 0.007 |
RMSD bond angle | 1.090 |
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] | 27.080 | 2.110 |
High resolution limit [Å] | 2.000 | 2.000 |
Rmerge | 0.086 | 0.485 |
Number of reflections | 47484 | |
<I/σ(I)> | 11.9 | 2.7 |
Completeness [%] | 97.8 | 92.7 |
Redundancy | 4.9 | 3.8 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING 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, SITTING DROP, temperature 296K |