1E2Q
Human thymidylate kinase complexed with TP5A and a magnesium-ion
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | EMBL/DESY, HAMBURG BEAMLINE X11 |
| Synchrotron site | EMBL/DESY, HAMBURG |
| Beamline | X11 |
| Temperature [K] | 100 |
| Detector technology | IMAGE PLATE |
| Detector | MAR scanner 345 mm plate |
| Spacegroup name | P 43 21 2 |
| Unit cell lengths | 101.310, 101.100, 49.300 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 35.300 - 1.700 |
| R-factor | 0.192 * |
| Rwork | 0.192 |
| R-free | 0.23000 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.012 |
| RMSD bond angle | 1.500 |
| Data reduction software | XDS |
| Data scaling software | XSCALE |
| Refinement software | REFMAC |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 35.300 | 1.800 |
| High resolution limit [Å] | 1.700 | 1.700 |
| Rmerge | 0.033 * | 0.222 * |
| Total number of observations | 148714 * | |
| Number of reflections | 27940 | |
| <I/σ(I)> | 24.2 | 5.3 |
| Completeness [%] | 97.4 | 89.3 |
| Redundancy | 5.3 | 4.3 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | Vapor diffusion, hanging drop * | 8 | 20 * | VAPOR DIFFUSION AT 293 K MIXING 2 MICROLITERS OF A SOLUTION CONTAINING THE ENZYME, NUCLEOTIDES, AND 50 MM MGCL2 WITH 2 MICROLITERS OF A SOLUTION CONTAINING 21% PEG 3350, 100 MM TRIS HCL PH 8.0 AND 50 MICROLITERS OF DEAD SEA WATER. |
Crystallization Reagents in Literatures
| ID | crystal ID | solution | reagent name | concentration (unit) | details |
| 1 | 1 | drop | TP5A | 2 (mM) | |
| 2 | 1 | drop | TMPK | 28 (mg/ml) | |
| 3 | 1 | drop | 50 (mM) | ||
| 4 | 1 | drop | 200 (mM) | ||
| 5 | 1 | drop | Tris-HCl | 50 (mM) | |
| 6 | 1 | reservoir | PEG3350 | 15-22 (%(w/v)) | |
| 7 | 1 | reservoir | dead sea water | 5 (%(v/v)) | |
| 8 | 1 | reservoir | Tris-HCl | 100 (mM) |
