4EAQ
Crystal structure of Thymidylate Kinase from Staphylococcus aureus in complex with 3'-Azido-3'-Deoxythymidine-5'-Monophosphate
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | APS BEAMLINE 21-ID-G |
Synchrotron site | APS |
Beamline | 21-ID-G |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2012-03-16 |
Detector | MARMOSAIC 300 mm CCD |
Wavelength(s) | 0.97856 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 48.207, 62.704, 73.806 |
Unit cell angles | 90.00, 97.84, 90.00 |
Refinement procedure
Resolution | 30.000 - 1.850 |
R-factor | 0.18304 |
Rwork | 0.181 |
R-free | 0.22937 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 4dwj |
RMSD bond length | 0.012 |
RMSD bond angle | 1.772 |
Data reduction software | HKL-3000 |
Data scaling software | HKL-3000 |
Phasing software | MOLREP |
Refinement software | REFMAC (5.6.0117) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 30.000 | 1.880 |
High resolution limit [Å] | 1.850 | 1.850 |
Rmerge | 0.048 | 0.520 |
Number of reflections | 37093 | |
<I/σ(I)> | 22.6 | 2.01 |
Completeness [%] | 99.6 | 94.9 |
Redundancy | 3.7 | 3.1 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 8.5 | 293 | 0.2 M MgCl2, 0.1 M Tris, 25% PEG3350, pH 8.5, VAPOR DIFFUSION, HANGING DROP, temperature 293K |