8TRY
Crystal Structure of Mtb Pks13 Thioesterase domain in complex with inhibitor X20348
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | APS BEAMLINE 23-ID-B |
Synchrotron site | APS |
Beamline | 23-ID-B |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2021-04-11 |
Detector | DECTRIS EIGER X 16M |
Wavelength(s) | 1.03320 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 54.862, 96.623, 130.973 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 48.360 - 2.350 |
R-factor | 0.19903 |
Rwork | 0.196 |
R-free | 0.25633 |
Structure solution method | MOLECULAR REPLACEMENT |
RMSD bond length | 0.018 |
RMSD bond angle | 1.592 |
Data reduction software | XDS |
Data scaling software | Aimless |
Phasing software | MOLREP |
Refinement software | PDB-REDO |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 48.360 | 2.430 |
High resolution limit [Å] | 2.350 | 2.350 |
Rmerge | 0.174 | 1.097 |
Rpim | 0.098 | 0.604 |
Number of reflections | 25227 | 2532 |
<I/σ(I)> | 5.3 | 1.4 |
Completeness [%] | 85.8 | |
Redundancy | 3.4 | 3.4 |
CC(1/2) | 0.986 | 0.396 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 8.5 | 290 | 0.1 M TRIS-HCL, 2.0-1.8 M AMMONIUM SULFATE, 2%-5% V/V PPG P400 |