4GMD
The crystal structure of thymidylate kinase from Pseudomonas aeruginosa PAO1 in complex with AZT Monophosphate
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | APS BEAMLINE 19-ID |
| Synchrotron site | APS |
| Beamline | 19-ID |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2012-08-10 |
| Detector | ADSC QUANTUM 315 |
| Wavelength(s) | 0.97935 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 44.500, 123.404, 73.920 |
| Unit cell angles | 90.00, 100.00, 90.00 |
Refinement procedure
| Resolution | 34.000 - 1.980 |
| R-factor | 0.1797 |
| Rwork | 0.177 |
| R-free | 0.22570 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 4e5u |
| RMSD bond length | 0.007 |
| RMSD bond angle | 1.002 |
| Data reduction software | HKL-3000 |
| Data scaling software | HKL-3000 |
| Phasing software | MOLREP |
| Refinement software | PHENIX ((phenix.refine: 1.7.1_743)) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 34.000 | 2.010 |
| High resolution limit [Å] | 1.980 | 1.980 |
| Rmerge | 0.069 | 0.611 |
| Number of reflections | 54559 | |
| <I/σ(I)> | 24.4 | 1.7 |
| Completeness [%] | 99.9 | 99.9 |
| Redundancy | 3.8 | 3.7 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 8.5 | 289 | 0.2M CaCl2, 0.1M Tris:HCl, 20%(w/v) PEG4000, pH 8.5, VAPOR DIFFUSION, SITTING DROP, temperature 289K |
