4S35
AMPPCP and TMP 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 |
| Detector | RIGAKU RAXIS V |
| Wavelength(s) | 1.000 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 42.479, 62.615, 73.577 |
| Unit cell angles | 90.00, 97.97, 90.00 |
Refinement procedure
| Resolution | 50.000 - 1.550 |
| R-factor | 0.14778 |
| Rwork | 0.146 |
| R-free | 0.17413 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 2pbr |
| RMSD bond length | 0.024 |
| RMSD bond angle | 2.473 |
| Data reduction software | HKL-2000 |
| Data scaling software | SCALEPACK |
| Phasing software | PHASER |
| Refinement software | REFMAC (5.8.0073) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 50.000 | 1.610 |
| High resolution limit [Å] | 1.550 | 1.550 |
| Rmerge | 0.047 | 0.158 |
| Number of reflections | 54781 | |
| <I/σ(I)> | 33.59 | 9.376 |
| Completeness [%] | 98.6 | 90.4 |
| Redundancy | 7.1 | 5.3 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 5.4 | 293 | 0.1 NaAcetate pH 5.4, 0.2 M MgFormate,10 mM dTMP, 10mM AMP-PCP, 10 mM MgCl2, 20% Glycerol as cryoprotectant, VAPOR DIFFUSION, SITTING DROP, temperature 293K |
