5XAI
dTMP bound Crystal structure of thymidylate kinase (aq_969) from Aquifex Aeolicus VF5
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | SPRING-8 BEAMLINE BL26B2 |
| Synchrotron site | SPring-8 |
| Beamline | BL26B2 |
| Temperature [K] | 100 |
| Detector technology | IMAGE PLATE |
| Collection date | 2012-12-12 |
| Detector | RIGAKU RAXIS V |
| Wavelength(s) | 1.0 |
| Spacegroup name | P 1 |
| Unit cell lengths | 42.634, 52.118, 53.394 |
| Unit cell angles | 92.17, 92.10, 111.14 |
Refinement procedure
| Resolution | 50.000 - 2.000 |
| R-factor | 0.18875 |
| Rwork | 0.186 |
| R-free | 0.24395 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 2pbr |
| RMSD bond length | 0.017 |
| RMSD bond angle | 1.854 |
| Data reduction software | HKL-3000 |
| Data scaling software | HKL-3000 |
| Phasing software | PHASER |
| Refinement software | REFMAC (5.8.0155) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 50.000 | 2.030 |
| High resolution limit [Å] | 2.000 | 2.000 |
| Rmerge | 0.042 | 0.127 |
| Number of reflections | 26552 | 815 |
| <I/σ(I)> | 44.12 | |
| Completeness [%] | 92.7 | 57.2 |
| Redundancy | 3.9 | 3.8 |
| CC(1/2) | 0.993 |
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 |
