8K9V
Crystal structure of plasmodium LysRS complexing with ASP3026 derived LysRS inhibitor 3 (ADKI3)
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 | 2020-06-26 |
Detector | DECTRIS EIGER2 S 9M |
Wavelength(s) | 0.97918 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 71.150, 99.130, 169.010 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 47.560 - 1.920 |
R-factor | 0.1882 |
Rwork | 0.186 |
R-free | 0.22000 |
Structure solution method | MOLECULAR REPLACEMENT |
RMSD bond length | 0.008 |
RMSD bond angle | 1.005 |
Data scaling software | Aimless |
Phasing software | MOLREP |
Refinement software | PHENIX ((1.20.1_4487: ???)) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 48.980 | 1.950 |
High resolution limit [Å] | 1.920 | 1.920 |
Rmerge | 0.092 | 1.124 |
Rmeas | 0.101 | 1.256 |
Rpim | 0.040 | 0.556 |
Total number of observations | 588735 | 22662 |
Number of reflections | 91992 | 4490 |
<I/σ(I)> | 11 | 1.6 |
Completeness [%] | 100.0 | |
Redundancy | 6.4 | 5 |
CC(1/2) | 0.998 | 0.714 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 291 | MES pH 6.0, PEG4000 |