8K9X
Crystal structure of plasmodium LysRS complexing with ASP3026 derived LysRS inhibitor 5 (ADKI5)
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | SSRF BEAMLINE BL02U1 |
Synchrotron site | SSRF |
Beamline | BL02U1 |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2021-10-01 |
Detector | DECTRIS EIGER2 S 9M |
Wavelength(s) | 0.979183 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 71.671, 99.494, 171.420 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 48.120 - 2.350 |
R-factor | 0.2315 |
Rwork | 0.230 |
R-free | 0.27640 |
Structure solution method | MOLECULAR REPLACEMENT |
RMSD bond length | 0.008 |
RMSD bond angle | 1.076 |
Data scaling software | Aimless |
Phasing software | MOLREP |
Refinement software | PHENIX ((1.20.1_4487: ???)) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 48.120 | 2.420 |
High resolution limit [Å] | 2.350 | 2.350 |
Rmerge | 0.160 | 1.306 |
Rmeas | 0.173 | 1.402 |
Rpim | 0.066 | 0.505 |
Total number of observations | 364590 | 33968 |
Number of reflections | 51675 | 4437 |
<I/σ(I)> | 10.1 | 1.9 |
Completeness [%] | 99.6 | |
Redundancy | 7.1 | 7.7 |
CC(1/2) | 0.993 | 0.580 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 291 | MES pH 6.0, PEG4000 |