5XB5
Crystal structure of R90A mutant 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 |
| Collection date | 2012-04-10 |
| Detector | MAR scanner 345 mm plate |
| Wavelength(s) | 1.5418 |
| Spacegroup name | P 1 |
| Unit cell lengths | 43.010, 51.840, 53.640 |
| Unit cell angles | 92.17, 92.67, 112.83 |
Refinement procedure
| Resolution | 53.480 - 2.230 |
| R-factor | 0.24266 |
| Rwork | 0.240 |
| R-free | 0.28591 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 2pbr |
| RMSD bond length | 0.019 |
| RMSD bond angle | 1.855 |
| Data reduction software | iMOSFLM |
| Data scaling software | Aimless |
| Phasing software | MOLREP |
| Refinement software | REFMAC (5.8.0155) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 53.480 | 2.290 |
| High resolution limit [Å] | 2.210 | 2.210 |
| Rmerge | 0.100 | 0.554 |
| Number of reflections | 19751 | 1347 |
| <I/σ(I)> | 11.8 | 2.3 |
| Completeness [%] | 93.0 | 68.6 |
| Redundancy | 4.3 | 3.9 |
| CC(1/2) | 0.996 | 0.851 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | MICROBATCH | 7.5 | 293 | 0.1M HEPES, 10% w/v Polyethylene glycol 8000, 8% v/v Ethylene glycol |
