5H56
ADP and dTDP 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 | 2007-09-24 |
| Detector | RIGAKU RAXIS V |
| Wavelength(s) | 1.000 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 42.482, 62.414, 76.144 |
| Unit cell angles | 90.00, 91.02, 90.00 |
Refinement procedure
| Resolution | 50.000 - 1.700 |
| R-factor | 0.15736 |
| Rwork | 0.156 |
| R-free | 0.18525 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 2pbr |
| RMSD bond length | 0.010 |
| RMSD bond angle | 1.569 |
| Data reduction software | HKL-2000 |
| Data scaling software | HKL-2000 |
| Phasing software | PHASER |
| Refinement software | REFMAC (5.8.0155) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 50.000 | 1.760 |
| High resolution limit [Å] | 1.700 | 1.700 |
| Rmerge | 0.054 | 0.159 |
| Number of reflections | 42940 | |
| <I/σ(I)> | 45.6 | 7.51 |
| Completeness [%] | 97.8 | 82.3 |
| Redundancy | 7 | 4.2 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 6.5 | 293 | 0.1M Bis-Tris pH 6.5, 45% MPD, 0.2M CaCl2, 10mM Mg, 10mM dTDP, 10mM ADP |
