3F0T
Crystal structure of thymidine kinase from Herpes simplex virus type 1 in complex with N-methyl-DHBT
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | SLS BEAMLINE X06SA |
| Synchrotron site | SLS |
| Beamline | X06SA |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2007-11-26 |
| Detector | PSI PILATUS 6M |
| Wavelength(s) | 1.0000 |
| Spacegroup name | C 2 2 21 |
| Unit cell lengths | 113.000, 117.365, 107.762 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 31.000 - 2.000 |
| R-factor | 0.211 |
| Rwork | 0.195 |
| R-free | 0.22800 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 1e2p |
| RMSD bond length | 0.006 |
| RMSD bond angle | 1.300 |
| Data reduction software | MOSFLM |
| Data scaling software | SCALA |
| Phasing software | PHASER |
| Refinement software | CNS (1.1) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 31.000 | 2.110 |
| High resolution limit [Å] | 2.000 | 2.000 |
| Rmerge | 0.123 | 0.430 |
| Number of reflections | 48655 | |
| <I/σ(I)> | 17.6 | 5.4 |
| Completeness [%] | 100.0 | 100 |
| Redundancy | 10 | 9.9 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 296 | 0.9-1.2M Li2SO4, 1mM DTT, 0.1M HEPES pH 7.5-8.0, VAPOR DIFFUSION, SITTING DROP, temperature 296K |
