3UXM
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 | ROTATING ANODE |
| Source details | RIGAKU FR-E+ DW |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2010-01-01 |
| Detector | RIGAKU SATURN 944 |
| Wavelength(s) | 1.54 |
| Spacegroup name | P 1 2 1 |
| Unit cell lengths | 73.877, 41.544, 117.886 |
| Unit cell angles | 90.00, 90.02, 90.00 |
Refinement procedure
| Resolution | 24.600 - 1.950 |
| R-factor | 0.17817 |
| Rwork | 0.175 |
| R-free | 0.23575 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.016 |
| RMSD bond angle | 1.620 |
| Data reduction software | HKL-2000 |
| Data scaling software | HKL-2000 |
| Phasing software | PHASER |
| Refinement software | REFMAC (5.2.0019) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 24.600 | 2.200 |
| High resolution limit [Å] | 1.950 | 1.950 |
| Number of reflections | 177972 | |
| <I/σ(I)> | 15.5 | 3.32 |
| Completeness [%] | 97.5 | 90.9 |
| Redundancy | 3.5 | 3 |
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 295K, VAPOR DIFFUSION, HANGING DROP |
