8TQV
Crystal Structure of Mtb Pks13 Thioesterase domain in complex with inhibitor X20403
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 | 2021-09-28 |
| Detector | DECTRIS EIGER X 16M |
| Wavelength(s) | 1.03317 |
| Spacegroup name | P 2 2 21 |
| Unit cell lengths | 64.564, 84.505, 124.703 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 47.490 - 2.000 |
| R-factor | 0.22518 |
| Rwork | 0.224 |
| R-free | 0.24587 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.005 |
| RMSD bond angle | 0.886 |
| 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] | 47.490 | 2.050 |
| High resolution limit [Å] | 2.000 | 2.000 |
| Rmerge | 0.062 | 1.128 |
| Rpim | 0.032 | 0.569 |
| Number of reflections | 46267 | 3415 |
| <I/σ(I)> | 10.4 | 1.3 |
| Completeness [%] | 98.9 | 99.9 |
| Redundancy | 5 | 5.2 |
| CC(1/2) | 0.998 | 0.644 |
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 |
