2KI5
HERPES SIMPLEX TYPE-1 THYMIDINE KINASE IN COMPLEX WITH THE DRUG ACICLOVIR AT 1.9A RESOLUTION
Replaces: 1KI5Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | ESRF BEAMLINE BM14 |
| Synchrotron site | ESRF |
| Beamline | BM14 |
| Temperature [K] | 120 |
| Detector technology | IMAGE PLATE |
| Collection date | 1998-04 |
| Detector | MAR scanner 345 mm plate |
| Spacegroup name | C 2 2 21 |
| Unit cell lengths | 114.100, 117.800, 108.800 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 16.000 - 1.900 |
| R-factor | 0.241 * |
| Rwork | 0.241 |
| R-free | 0.31700 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 1kim |
| RMSD bond length | 0.012 |
| RMSD bond angle | 1.850 |
| Data reduction software | DENZO |
| Data scaling software | SCALEPACK |
| Phasing software | X-PLOR |
| Refinement software | X-PLOR (3.1F) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 16.000 | 1.870 |
| High resolution limit [Å] | 1.820 | 1.820 |
| Rmerge | 0.045 * | |
| Number of reflections | 63458 | |
| <I/σ(I)> | 12.5 | 3.4 |
| Completeness [%] | 97.0 | 57 |
| Redundancy | 4.6 | 4.5 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | Vapor diffusion * | 7.5 | 25 * | CRYSTALLIZATION CONDITIONS: PUBLISHED IN BENNETT, M.S. ET AL. FEBS LETT., VOL.443 (1999) 121-125, pH 7.5 |
Crystallization Reagents in Literatures
| ID | crystal ID | solution | reagent name | concentration (unit) | details |
| 1 | 1 | drop | protein | 1.0 (mg/ml) | |
| 2 | 1 | drop | Tris-HCl | 40 (mM) | |
| 3 | 1 | drop | dithiothreitol | 3 (mM) | |
| 4 | 1 | drop | deoxythymidine | 0.2 (mM) | |
| 5 | 1 | reservoir | ammonium sulfate | 30 (%sat) | |
| 6 | 1 | reservoir | Tris-HCl | 200 (mM) | |
| 7 | 1 | reservoir | dithiothreitol | 3 (mM) | |
| 8 | 1 | reservoir | deoxythymidine | 0.2 (mM) |
