3UWK
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 |
Spacegroup name | P 21 21 2 |
Unit cell lengths | 74.341, 118.063, 41.918 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 62.870 - 1.910 |
R-factor | 0.19688 |
Rwork | 0.195 |
R-free | 0.24240 |
Structure solution method | MOLECULAR REPLACEMENT |
RMSD bond length | 0.016 |
RMSD bond angle | 1.742 |
Data reduction software | HKL-2000 |
Data scaling software | HKL-2000 |
Phasing software | MOLREP |
Refinement software | REFMAC (5.2.0019) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 62.870 | 1.970 |
High resolution limit [Å] | 1.900 | 1.900 |
Number of reflections | 110874 | |
<I/σ(I)> | 18.7 | 2.6 |
Completeness [%] | 99.7 | 100 |
Redundancy | 3.7 | 3.7 |
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 295, VAPOR DIFFUSION, HANGING DROP |