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 |