8K9S
Crystal structure of plasmodium LysRS complexing with ASP3026 derived LysRS inhibitor 1 (ADKI1)
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | SSRF BEAMLINE BL19U1 |
Synchrotron site | SSRF |
Beamline | BL19U1 |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2021-01-15 |
Detector | DECTRIS PILATUS3 6M |
Wavelength(s) | 0.97853 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 71.460, 95.890, 167.500 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 48.250 - 2.350 |
R-factor | 0.2211 |
Rwork | 0.219 |
R-free | 0.26260 |
Structure solution method | MOLECULAR REPLACEMENT |
RMSD bond length | 0.003 |
RMSD bond angle | 0.633 |
Data scaling software | Aimless |
Phasing software | MOLREP |
Refinement software | PHENIX ((1.20.1_4487: ???)) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 48.250 | 2.430 |
High resolution limit [Å] | 2.350 | 2.350 |
Rmerge | 0.199 | 1.100 |
Rmeas | 0.217 | 1.193 |
Rpim | 0.086 | 0.459 |
Total number of observations | 307468 | 29628 |
Number of reflections | 48680 | 4431 |
<I/σ(I)> | 9.1 | 2.1 |
Completeness [%] | 99.8 | |
Redundancy | 6.3 | 6.7 |
CC(1/2) | 0.989 | 0.706 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 291 | MES pH 6.0, PEG4000 |