4S2E
Phosphate ion bound Crystal structure of thymidylate kinase (aq_969) from Aquifex Aeolicus VF5
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | ROTATING ANODE |
| Source details | BRUKER AXS MICROSTAR |
| Temperature [K] | 100 |
| Detector technology | IMAGE PLATE |
| Detector | MAR scanner 345 mm plate |
| Wavelength(s) | 1.5418 |
| Spacegroup name | P 1 |
| Unit cell lengths | 42.870, 51.780, 53.650 |
| Unit cell angles | 92.29, 92.83, 112.76 |
Refinement procedure
| Resolution | 40.000 - 2.350 |
| R-factor | 0.20377 |
| Rwork | 0.200 |
| R-free | 0.26664 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 2pbr |
| RMSD bond length | 0.013 |
| RMSD bond angle | 1.523 |
| Data reduction software | MOSFLM |
| Data scaling software | SCALA |
| Phasing software | PHASER |
| Refinement software | REFMAC (5.8.0073) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 40.000 | 2.480 |
| High resolution limit [Å] | 2.350 | 2.350 |
| Rmerge | 0.050 | 0.118 |
| Number of reflections | 15954 | |
| <I/σ(I)> | 18.5 | 9.6 |
| Completeness [%] | 90.4 | 92.3 |
| Redundancy | 4 | 4 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | EVAPORATION | 7.5 | 293 | 0.1 M HEPES, 10% w/v Polyethylene glycol 8,000, 8% v/v Ethylene glycol , Microbatch Underoil, pH 7.5, EVAPORATION, temperature 293K |
