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 |
