3UWO
Structure Guided Development of Novel Thymidine Mimetics targeting Pseudomonas aeruginosa Thymidylate Kinase: from Hit to Lead Generation
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | APS BEAMLINE 17-ID |
| Synchrotron site | APS |
| Beamline | 17-ID |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2010-01-01 |
| Detector | ADSC QUANTUM 210 |
| Wavelength(s) | 1.0 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 46.265, 56.012, 82.068 |
| Unit cell angles | 90.00, 95.30, 90.00 |
Refinement procedure
| Resolution | 32.080 - 1.700 |
| R-factor | 0.1934 |
| Rwork | 0.192 |
| R-free | 0.21170 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.011 |
| RMSD bond angle | 1.271 |
| Data reduction software | HKL-2000 |
| Data scaling software | HKL-2000 |
| Phasing software | MOLREP |
| Refinement software | BUSTER-TNT (2.1.1) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 32.100 | 1.730 |
| High resolution limit [Å] | 1.700 | 1.700 |
| Number of reflections | 155047 | |
| <I/σ(I)> | 41.3 | 3.6 |
| Completeness [%] | 94.1 | 61.5 |
| Redundancy | 3.6 | 2.6 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 7.5 | 295 | The protein was mixed 1:1 with a reservoir solution containing 30% PEG 4000, 0.2M MgCl2, and 0.1 M Tris pH 7.5 - 8.5 and incubated at 22C. , VAPOR DIFFUSION, HANGING DROP, temperature 295K |
