4DWJ
Crystal structure of Thymidylate Kinase from Staphylococcus aureus in complex with Thymidine Monophosphate
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | APS BEAMLINE 21-ID-D |
| Synchrotron site | APS |
| Beamline | 21-ID-D |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2011-11-16 |
| Detector | MARMOSAIC 300 mm CCD |
| Wavelength(s) | 0.97886 |
| Spacegroup name | P 1 |
| Unit cell lengths | 58.662, 73.409, 96.868 |
| Unit cell angles | 81.48, 90.10, 90.12 |
Refinement procedure
| Resolution | 30.000 - 2.740 |
| R-factor | 0.20412 |
| Rwork | 0.201 |
| R-free | 0.26817 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 2ccj |
| RMSD bond length | 0.012 |
| RMSD bond angle | 1.744 |
| 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 | 2.800 |
| High resolution limit [Å] | 2.740 | 2.750 |
| Rmerge | 0.070 | 0.410 |
| Number of reflections | 39979 | |
| <I/σ(I)> | 13.27 | 1.9 |
| Completeness [%] | 95.2 | 98.3 |
| Redundancy | 1.9 | 2 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 7.5 | 293 | 0.2 M MgCl2, 0.1 M HEPES, 25 % PEG3350, pH 7.5, VAPOR DIFFUSION, SITTING DROP, temperature 293K |
