8TR4
Crystal Structure of Mtb Pks13 Thioesterase domain in complex with inhibitor X20404
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | ALS BEAMLINE 5.0.2 |
Synchrotron site | ALS |
Beamline | 5.0.2 |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2020-12-22 |
Detector | DECTRIS PILATUS 6M |
Wavelength(s) | 1.00003 |
Spacegroup name | P 2 21 21 |
Unit cell lengths | 57.942, 87.592, 109.382 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 48.370 - 2.100 |
R-factor | 0.18711 |
Rwork | 0.185 |
R-free | 0.23764 |
Structure solution method | MOLECULAR REPLACEMENT |
RMSD bond length | 0.009 |
RMSD bond angle | 1.092 |
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] | 48.370 | 2.160 |
High resolution limit [Å] | 2.100 | 2.100 |
Rmerge | 0.088 | 0.648 |
Rpim | 0.052 | 0.540 |
Number of reflections | 30403 | 1817 |
<I/σ(I)> | 10.1 | 1.8 |
Completeness [%] | 92.1 | 68 |
Redundancy | 3.3 | 2.6 |
CC(1/2) | 0.997 | 0.633 |
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 |