8QIC
Structure-based identification of salicylic acid derivatives as malarial threonyl tRNA-synthetase inhibitors
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | NSLS BEAMLINE X3A |
Synchrotron site | NSLS |
Beamline | X3A |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2021-09-28 |
Detector | DECTRIS PILATUS 2M-F |
Wavelength(s) | 1 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 85.780, 110.500, 113.970 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 79.330 - 2.500 |
R-factor | 0.1969 |
Rwork | 0.195 |
R-free | 0.23312 |
Structure solution method | MOLECULAR REPLACEMENT |
RMSD bond length | 0.011 |
RMSD bond angle | 1.311 |
Data reduction software | DIALS (V1.0) |
Data scaling software | xia2 (V1.0) |
Phasing software | PHASER (V1.0) |
Refinement software | REFMAC (5.8) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 79.340 | 2.139 |
High resolution limit [Å] | 2.080 | 2.085 |
Number of reflections | 47446 | 47446 |
<I/σ(I)> | 11.2 | |
Completeness [%] | 72.6 | |
Redundancy | 11.1 | |
CC(1/2) | 0.996 | 0.996 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | EVAPORATION | 5.9 | 297 | 10% (w/v) PEG 4000, 18% (v/v) MPD, and 0.1 M sodium citrate pH 5.9 |